A0A068PCV8_HUMAN Loading...

MHC class I antigen

AlphaFold DB , UniProt , Accession A0A068PCV8, Species HUMAN (Homo sapiens, Human), Gene HLA-B, Length 273 aa.

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Site Residue pLDDT pLDDT confidence pLDDT10 pLDDT10 confidence SASA SASA [Ų] SASA10 SASA10 [Ų] RSA RSA unformatted RSA10 RSA10 unformatted Surface Surface10 (not used) Disorder (not used) Disorder Sec. str. Secondary structure Isomer Phi (φ) Psi (ψ) Omega (ω) Chi 1 (χ1) Chi 2 (χ2) Chi 3 (χ3) Chi 4 (χ4) Chi 5 (χ5) Tau (τ) Contacts (colored by PAE) Contact details
1S95.7Very high98.5Very high103 Ų10340.1 Ų40.172%0.7222%0.216SC*.  0161.9037.20000107.2V102S1-V102 WeakPolarHBondContact CA-O 3.26Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.32Å
2H98.6Very high98.4Very high41 Ų4138 Ų3819%0.1921%0.207CC..EExtended strand (participates in β ladder)trans-139.2159.1179.4-66.9-75.2000110.6D28 D101 V102 L167 L171H2-D28 WeakPolarHBondContact CA-OD1 3.23Å; H2-D28 IonicContact CE1-OD2 3.44Å; H2-D28 IonicContact CG-OD2 3.56Å; H2-D28 IonicContact ND1-OD1 2.73Å; H2-D28 IonicContact ND1-OD2 2.78Å; H2-D28 PolarHBondContact ND1-OD2 2.64Å; H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.41Å; H2-V102 HydrophobicContact CB-CG2 4.12Å; H2-V102 PolarHBondContact N-O 3.41Å; H2-V102 PolarHBondContact O-N 2.89Å; H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.5Å; H2-L171 HydrophobicContact CB-CD1 3.72Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.41Å
3S98.7Very high98.3Very high25 Ų2540.1 Ų40.118%0.17521%0.21CC..EExtended strand (participates in β ladder)trans-133.1149.1178.363.70000111.1V27 D28 C100 D101S3-V27 CarbonylContact O-C 3.58Å; S3-V27 VanDerWaalsContact O-CA 3.32Å; S3-V27 WeakPolarHBondContact O-CA 3.35Å; S3-D28 PolarHBondContact N-OD1 3.12Å; S3-D28 PolarHBondContact O-N 3.09Å; S3-D28 PolarHBondContact OG-OD1 2.89Å; S3-C100 WeakPolarHBondContact CA-O 3.37Å; S3-D101 WeakPolarHBondContact CB-OD1 3.14Å
4M98.9Very high98Very high0 Ų041.2 Ų41.20%022%0.221CC..EExtended strand (participates in β ladder)trans-124.2124.9165.6-173171.666.600108.4Y6 Y26 V27 F32 G99 C100 C163 L167 Y170M4-Y6 HydrophobicContact CE-CE2 4.35Å; M4-Y6 HydrophobicContact CG-CE2 4.48Å; M4-Y6 HydrophobicContact SD-CE2 4.42Å; M4-Y26 WeakPolarHBondContact CA-O 3.3Å; M4-V27 HydrophobicContact CG-CG2 4.29Å; M4-F32 HydrophobicContact CG-CE1 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.25Å; M4-C100 PolarHBondContact N-O 3.27Å; M4-C100 PolarHBondContact O-N 3.29Å; M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 VanDerWaalsContact CE-SG 3.55Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.09Å; M4-L167 HydrophobicContact CB-CG 4.25Å; M4-L167 HydrophobicContact SD-CB 4.4Å; M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; M4-Y170 VanDerWaalsContact SD-CE2 3.6Å
5R98.8Very high97.7Very high45 Ų4544.4 Ų44.417%0.1727%0.267CS..EExtended strand (participates in β ladder)trans-131.8140-177.5-57.5-61.6-17984.47.4111F7 G25 Y26 M97 Y98 D101 Y112R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.85Å; R5-F7 HydrophobicContact CG-CZ 4.45Å; R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.41Å; R5-Y26 PolarHBondContact N-O 3.35Å; R5-Y26 PolarHBondContact O-N 3.44Å; R5-M97 HydrophobicContact CG-SD 4.48Å; R5-M97 PolarHBondContact NH1-SD 2.87Å; R5-M97 VanDerWaalsContact NH1-SD 3.42Å; R5-Y98 WeakPolarHBondContact CA-O 3.41Å; R5-D101 IonicContact CZ-OD1 2.79Å; R5-D101 IonicContact NE-OD1 3.69Å; R5-D101 PolarHBondContact NE-OD1 3.12Å; R5-D101 IonicContact NH2-OD1 2.65Å; R5-D101 PolarHBondContact NH2-OD1 3.32Å; R5-D101 IonicContact NH2-OD2 3.92Å; R5-D101 PolarHBondContact NH2-OD2 2.97Å; R5-Y112 VanDerWaalsContact NH2-CZ 3.29Å; R5-Y112 PolarHBondContact NH2-OH 2.9Å
6Y98.9Very high97.5Very high7 Ų754.6 Ų54.63%0.02730%0.299CS..EExtended strand (participates in β ladder)trans-111.5137.3165.9-72-86.6000109.4M4 Y8 V24 F32 V33 M97 Y98M4-Y6 HydrophobicContact CE-CE2 4.35Å; M4-Y6 HydrophobicContact CG-CE2 4.48Å; M4-Y6 HydrophobicContact SD-CE2 4.42Å; Y6-Y8 HydrophobicContact CD1-CE1 4.47Å; Y6-Y8 HydrophobicContact CG-CE1 4.47Å; Y6-V24 WeakPolarHBondContact CA-O 3.32Å; Y6-F32 HydrophobicContact CE1-CZ 4.14Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; Y6-V33 HydrophobicContact CE1-CG2 3.92Å; Y6-M97 WeakPolarHBondContact O-CA 3.39Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 AromaticContact CD2-CE2 3.67Å; Y6-Y98 HydrophobicContact CD2-CE2 3.67Å; Y6-Y98 AromaticContact CD2-CZ 3.73Å; Y6-Y98 WeakPolarHBondContact CD2-OH 2.97Å; Y6-Y98 HydrophobicContact CG-CE1 4.38Å; Y6-Y98 HydrophobicContact CG-CE2 4.19Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 2.98Å; Y6-Y98 PolarHBondContact O-N 3.39Å
7F98.9Very high97.2Very high87 Ų8754.7 Ų54.738%0.38232%0.316SS..EExtended strand (participates in β ladder)trans-120.4121.7177.2-58-93.6000108.8R5 T23 V24 Y26 S96 M97R5-F7 HydrophobicContact CB-CD2 4.39Å; R5-F7 HydrophobicContact CB-CE2 3.59Å; R5-F7 HydrophobicContact CB-CZ 3.85Å; R5-F7 HydrophobicContact CG-CZ 4.45Å; F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.48Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.31Å; F7-V24 PolarHBondContact N-O 3.03Å; F7-V24 PolarHBondContact O-N 2.73Å; F7-Y26 HydrophobicContact CD2-CD2 4Å; F7-Y26 AromaticContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; F7-S96 WeakPolarHBondContact CA-O 3.33Å; F7-M97 HydrophobicContact CD1-CB 4.05Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.22Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CG-CG 4.5Å; F7-M97 HydrophobicContact CZ-CG 4.06Å
8Y98.8Very high97.2Very high11 Ų1156.6 Ų56.64%0.04332%0.321CS..EExtended strand (participates in β ladder)trans-111.1140178.9-61.9-1.1000109.2Y6 F21 I22 T23 N69 Y73 Q95 S96 Y98Y6-Y8 HydrophobicContact CD1-CE1 4.47Å; Y6-Y8 HydrophobicContact CG-CE1 4.47Å; Y8-F21 HydrophobicContact CD1-CZ 4.38Å; Y8-F21 HydrophobicContact CD2-CE2 4.12Å; Y8-F21 AromaticContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CE2-CZ 4.24Å; Y8-F21 HydrophobicContact CG-CE2 4.16Å; Y8-F21 AromaticContact CG-CZ 3.85Å; Y8-F21 HydrophobicContact CG-CZ 3.85Å; Y8-I22 CarbonylContact C-O 3.53Å; Y8-I22 WeakPolarHBondContact CA-O 3.44Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.45Å; Y8-T23 HydrophobicContact CE1-CG2 4.39Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.33Å; Y8-N69 HydrophobicContact CE2-CB 4.48Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.28Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.34Å; Y8-N69 PolarHBondContact OH-ND2 3.36Å; Y8-Y73 AromaticContact CD2-CE2 3.83Å; Y8-Y73 HydrophobicContact CD2-CE2 3.83Å; Y8-Y73 AromaticContact CD2-CZ 3.77Å; Y8-Y73 HydrophobicContact CE2-CE2 4.39Å; Y8-Q95 CarbonylContact O-C 3.53Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.08Å; Y8-S96 PolarHBondContact N-O 3.24Å; Y8-S96 PolarHBondContact O-N 2.93Å; Y8-Y98 HydrophobicContact CD1-CE1 4.38Å; Y8-Y98 HydrophobicContact CD2-CE1 4.39Å; Y8-Y98 AromaticContact CE1-CE1 3.71Å; Y8-Y98 HydrophobicContact CE1-CE1 3.71Å; Y8-Y98 AromaticContact CE2-CE1 3.75Å; Y8-Y98 HydrophobicContact CE2-CE1 3.75Å; Y8-Y98 AromaticContact CZ-CE1 3.4Å; Y8-Y98 AromaticContact CZ-CZ 3.84Å; Y8-Y98 PolarHBondContact OH-OH 3.33Å
9T98.8Very high97.2Very high50 Ų5054.5 Ų54.531%0.30731%0.311SS..EExtended strand (participates in β ladder)trans-134.7120.2172.7-54.70000109F21 I22 I93 Q95T9-F21 WeakPolarHBondContact O-CA 3.34Å; T9-I22 PolarHBondContact N-O 2.86Å; T9-I22 PolarHBondContact O-N 3.41Å; T9-I93 HydrophobicContact CG2-CG2 3.89Å; T9-Q95 HydrophobicContact CG2-CG 4.35Å
10A98.7Very high97.3Very high2 Ų255.4 Ų55.42%0.01731%0.309CS..EExtended strand (participates in β ladder)trans-113.7120.4172.100000109.5R20 F21 Y73 L77 I93 I94A10-R20 CarbonylContact C-O 3.53Å; A10-R20 WeakPolarHBondContact CA-O 3.4Å; A10-F21 HydrophobicContact CB-CD2 4.12Å; A10-Y73 HydrophobicContact CB-CD1 3.84Å; A10-Y73 HydrophobicContact CB-CG 4.12Å; A10-L77 HydrophobicContact CB-CD1 4.1Å; A10-I93 CarbonylContact O-C 3.55Å; A10-I93 WeakPolarHBondContact O-CA 3.33Å; A10-I94 PolarHBondContact N-O 3.37Å; A10-I94 PolarHBondContact O-N 3.42Å
11M98.5Very high97.3Very high70 Ų7052.9 Ų52.935%0.34530%0.295SS..EExtended strand (participates in β ladder)trans-121.4115.7-175.9179.8173.965.500110.3P19 R20 H92 I93M11-P19 CarbonylContact O-C 3.56Å; M11-P19 WeakPolarHBondContact O-CA 3.41Å; M11-P19 WeakPolarHBondContact O-CB 3.45Å; M11-R20 PolarHBondContact N-O 3.31Å; M11-R20 PolarHBondContact O-N 2.97Å; M11-H92 WeakPolarHBondContact CA-O 3.19Å; M11-I93 HydrophobicContact CB-CG1 4.33Å; M11-I93 HydrophobicContact CG-CG1 4.04Å; M11-I93 HydrophobicContact SD-CD1 4.45Å
12S98Very high97.5Very high15 Ų1550.2 Ų50.211%0.10527%0.272CS..  trans-69.8152171.375.10000110.4S91 H92S12-S91 PolarHBondContact O-OG 2.62Å; S12-H92 PolarHBondContact N-O 3.19Å; S12-H92 PolarHBondContact OG-N 3.45Å; S12-H92 PolarHBondContact OG-O 3Å
13R96.5Very high97.5Very high65 Ų6548.2 Ų48.225%0.24526%0.263CS..  trans-148.570.6-179.650.7173.9176.1-161.6-7.7110.8G15 R16 E18 D38R13-G15 PolarHBondContact O-N 3.21Å; R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.3Å; R13-R16 HydrophobicContact CG-CB 4.25Å; R13-R16 PolarHBondContact NE-O 3.13Å; R13-R16 PolarHBondContact O-N 3.02Å; R13-E18 PolarHBondContact NE-O 3.35Å; R13-E18 PolarHBondContact NH2-O 2.83Å; R13-E18 VanDerWaalsContact NH2-O 3.07Å; R13-D38 IonicContact CZ-OD1 2.76Å; R13-D38 IonicContact CZ-OD2 3.62Å; R13-D38 IonicContact NH1-OD1 3.76Å; R13-D38 IonicContact NH1-OD2 3.82Å; R13-D38 PolarHBondContact NH1-OD2 3.35Å; R13-D38 IonicContact NH2-OD1 3.07Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 2.93Å; R13-D38 PolarHBondContact NH2-OD2 2.94Å
14P93.7Very high97.5Very high56 Ų5648.5 Ų48.536%0.36426%0.263SS..THydrogen-bonded Turntrans-49.8133.2-175.7-27.235.4000112.4R16 E88 G90P14-R16 VanDerWaalsContact C-N 3.25Å; P14-R16 PolarHBondContact O-N 2.85Å; P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; P14-G90 WeakPolarHBondContact CG-O 3.19Å
15G93.7Very high97.5Very high89 Ų8948.5 Ų48.592%0.91826%0.263SS*.THydrogen-bonded Turntrans76.10.8-176.600000115.8R13R13-G15 PolarHBondContact O-N 3.21Å
16R94.9Very high97.5Very high207 Ų20749.9 Ų49.978%0.78127%0.269SS*.SBendtrans-125.326.6178.8-58.4-174.5-177.9178.11.3113.3R13 P14R13-R16 HydrophobicContact CB-CB 4.19Å; R13-R16 WeakPolarHBondContact CD-O 3.3Å; R13-R16 HydrophobicContact CG-CB 4.25Å; R13-R16 PolarHBondContact NE-O 3.13Å; R13-R16 PolarHBondContact O-N 3.02Å; P14-R16 VanDerWaalsContact C-N 3.25Å; P14-R16 PolarHBondContact O-N 2.85Å
17G93.3Very high97.5Very high57 Ų5749.5 Ų49.559%0.58827%0.267SS*.SBendtrans94.4-167.3-179.900000113.7
18E96.2Very high97.5Very high88 Ų8846.9 Ų46.941%0.41126%0.257SS..SBendtrans-69.1157.9-179.6-70.3-64.1155.700112.3R13 R20 R74 R78R13-E18 PolarHBondContact NE-O 3.35Å; R13-E18 PolarHBondContact NH2-O 2.83Å; R13-E18 VanDerWaalsContact NH2-O 3.07Å; E18-R20 PolarHBondContact O-N 2.65Å; E18-R74 VanDerWaalsContact CB-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.13Å; E18-R74 IonicContact OE2-CZ 3.51Å; E18-R74 IonicContact OE2-NE 2.98Å; E18-R74 PolarHBondContact OE2-NE 3.39Å; E18-R74 IonicContact OE2-NH1 3.73Å; E18-R74 IonicContact OE2-NH2 3.88Å; E18-R78 IonicContact OE1-NH2 3.08Å; E18-R78 IonicContact OE2-NH2 2.94Å
19P97.4Very high97.5Very high18 Ų1849.2 Ų49.212%0.11727%0.271CS..PPolyproline II helixtrans-52.6136.5174.1-26.234.8000112.3M11 R74 L77M11-P19 CarbonylContact O-C 3.56Å; M11-P19 WeakPolarHBondContact O-CA 3.41Å; M11-P19 WeakPolarHBondContact O-CB 3.45Å; P19-R74 HydrophobicContact CG-CB 4.49Å; P19-R74 HydrophobicContact CG-CG 4.16Å; P19-L77 HydrophobicContact CB-CD1 3.58Å; P19-L77 HydrophobicContact CG-CD1 3.76Å
20R98.4Very high97.5Very high72 Ų7247.5 Ų47.527%0.27226%0.26SS..EExtended strand (participates in β ladder)trans-81.9132.7173.8-175.7-178-174.2178.1-1.3109A10 M11 E18 I22 D36 S37 D38A10-R20 CarbonylContact C-O 3.53Å; A10-R20 WeakPolarHBondContact CA-O 3.4Å; M11-R20 PolarHBondContact N-O 3.31Å; M11-R20 PolarHBondContact O-N 2.97Å; E18-R20 PolarHBondContact O-N 2.65Å; R20-I22 HydrophobicContact CG-CG1 4.23Å; R20-D36 IonicContact CZ-OD1 2.79Å; R20-D36 IonicContact CZ-OD2 3.25Å; R20-D36 IonicContact NE-OD1 3.08Å; R20-D36 PolarHBondContact NE-OD1 3.38Å; R20-D36 IonicContact NE-OD2 3.99Å; R20-D36 IonicContact NH2-OD1 3.03Å; R20-D36 PolarHBondContact NH2-OD1 2.99Å; R20-D36 IonicContact NH2-OD2 2.67Å; R20-D36 PolarHBondContact NH2-OD2 3.13Å; R20-S37 WeakPolarHBondContact CA-OG 3.4Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 HydrophobicContact CG-CB 4.34Å; R20-D38 IonicContact NE-OD2 3.95Å
21F98.8Very high97.4Very high3 Ų349.9 Ų49.91%0.01327%0.272CS..EExtended strand (participates in β ladder)trans-114.8126.8174.9-178.8-100.6000110.1Y8 T9 A10 T23 F35 S37 N69 T70 Y73Y8-F21 HydrophobicContact CD1-CZ 4.38Å; Y8-F21 HydrophobicContact CD2-CE2 4.12Å; Y8-F21 AromaticContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CD2-CZ 3.8Å; Y8-F21 HydrophobicContact CE2-CZ 4.24Å; Y8-F21 HydrophobicContact CG-CE2 4.16Å; Y8-F21 AromaticContact CG-CZ 3.85Å; Y8-F21 HydrophobicContact CG-CZ 3.85Å; T9-F21 WeakPolarHBondContact O-CA 3.34Å; A10-F21 HydrophobicContact CB-CD2 4.12Å; F21-T23 HydrophobicContact CE1-CG2 3.75Å; F21-T23 HydrophobicContact CZ-CG2 4.34Å; F21-F35 HydrophobicContact CD1-CD1 4.03Å; F21-F35 HydrophobicContact CD1-CE1 4.03Å; F21-F35 HydrophobicContact CE1-CD1 4.4Å; F21-S37 PolarHBondContact N-OG 2.85Å; F21-S37 PolarHBondContact O-N 3.38Å; F21-S37 PolarHBondContact O-OG 3.32Å; F21-N69 HydrophobicContact CE1-CB 4.08Å; F21-N69 HydrophobicContact CE2-CB 4.34Å; F21-N69 HydrophobicContact CZ-CB 3.72Å; F21-T70 HydrophobicContact CB-CG2 3.91Å; F21-T70 VanDerWaalsContact CD1-OG1 3.26Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.4Å; F21-Y73 HydrophobicContact CD2-CG 4.23Å; F21-Y73 HydrophobicContact CE2-CD1 4.39Å; F21-Y73 AromaticContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CE2 4.28Å; F21-Y73 AromaticContact CE2-CG 3.92Å; F21-Y73 HydrophobicContact CE2-CG 3.92Å
22I98.8Very high97.5Very high46 Ų4646.5 Ų46.524%0.23626%0.256CS..EExtended strand (participates in β ladder)trans-124.3135.2175.2-56.8174.9000107.6Y8 T9 R20 F35Y8-I22 CarbonylContact C-O 3.53Å; Y8-I22 WeakPolarHBondContact CA-O 3.44Å; T9-I22 PolarHBondContact N-O 2.86Å; T9-I22 PolarHBondContact O-N 3.41Å; R20-I22 HydrophobicContact CG-CG1 4.23Å; I22-F35 WeakPolarHBondContact CA-O 3.38Å
23T98.8Very high97.5Very high0 Ų045.8 Ų45.80%025%0.251CS..EExtended strand (participates in β ladder)trans-129.8138.5166.7164.20000110.2F7 Y8 F21 R34 F35 K44F7-T23 VanDerWaalsContact O-CA 3.28Å; F7-T23 WeakPolarHBondContact O-CA 3.48Å; Y8-T23 WeakPolarHBondContact CD1-OG1 3.45Å; Y8-T23 HydrophobicContact CE1-CG2 4.39Å; Y8-T23 WeakPolarHBondContact CE1-OG1 3.33Å; F21-T23 HydrophobicContact CE1-CG2 3.75Å; F21-T23 HydrophobicContact CZ-CG2 4.34Å; T23-R34 CarbonylContact O-C 3.59Å; T23-R34 WeakPolarHBondContact O-CA 3.36Å; T23-F35 HydrophobicContact CG2-CB 3.59Å; T23-F35 HydrophobicContact CG2-CD1 4.28Å; T23-F35 HydrophobicContact CG2-CG 4.29Å; T23-F35 PolarHBondContact N-O 2.83Å; T23-F35 PolarHBondContact O-N 3.45Å; T23-K44 PolarHBondContact OG1-NZ 3.27Å
24V98.9Very high97.6Very high31 Ų3146.9 Ų46.919%0.18826%0.255CS..EExtended strand (participates in β ladder)trans-126.1146.8170.7-67.80000109.9Y6 F7 Y26 L31 V33 R34Y6-V24 WeakPolarHBondContact CA-O 3.32Å; F7-V24 HydrophobicContact CB-CG2 3.89Å; F7-V24 HydrophobicContact CD2-CG2 4.31Å; F7-V24 PolarHBondContact N-O 3.03Å; F7-V24 PolarHBondContact O-N 2.73Å; V24-Y26 HydrophobicContact CB-CE2 4.08Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; V24-L31 HydrophobicContact CB-CD1 3.69Å; V24-L31 HydrophobicContact CG1-CD1 3.98Å; V24-V33 WeakPolarHBondContact CA-O 3.47Å; V24-R34 HydrophobicContact CG1-CB 4.28Å; V24-R34 HydrophobicContact CG1-CG 4.15Å
25G98.8Very high97.8Very high0 Ų044.4 Ų44.40%024%0.238CC..EExtended strand (participates in β ladder)trans-119.7136.9175.400000110.5R5 F32 V33R5-G25 CarbonylContact O-C 3.6Å; R5-G25 WeakPolarHBondContact O-CA 3.41Å; G25-F32 WeakPolarHBondContact O-CD1 2.95Å; G25-F32 PolarHBondContact O-N 3.39Å; G25-V33 PolarHBondContact N-O 2.93Å
26Y98.9Very high98.1Very high73 Ų7340.8 Ų40.829%0.28620%0.198SC..EExtended strand (participates in β ladder)trans-123.5142.7179-78.4-101.2000110.9M4 R5 F7 V24 T30 L31M4-Y26 WeakPolarHBondContact CA-O 3.3Å; R5-Y26 PolarHBondContact N-O 3.35Å; R5-Y26 PolarHBondContact O-N 3.44Å; F7-Y26 HydrophobicContact CD2-CD2 4Å; F7-Y26 AromaticContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CD2 4Å; F7-Y26 HydrophobicContact CE2-CG 4.49Å; V24-Y26 HydrophobicContact CB-CE2 4.08Å; V24-Y26 HydrophobicContact CG2-CD2 4.3Å; V24-Y26 HydrophobicContact CG2-CE2 3.8Å; Y26-T30 WeakPolarHBondContact CA-O 3.46Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; Y26-L31 HydrophobicContact CD1-CB 4.23Å; Y26-L31 HydrophobicContact CD2-CD1 4.1Å; Y26-L31 HydrophobicContact CE1-CB 3.68Å; Y26-L31 HydrophobicContact CE1-CD1 4.48Å; Y26-L31 HydrophobicContact CE2-CB 4.3Å; Y26-L31 HydrophobicContact CE2-CD1 3.54Å
27V98.8Very high98.3Very high0 Ų032.2 Ų32.20%017%0.17CC..EExtended strand (participates in β ladder)trans-111.1117.7156.6176.40000106.3S3 M4 D29 T30 F32 W50 L167 Y170 L171 L178S3-V27 CarbonylContact O-C 3.58Å; S3-V27 VanDerWaalsContact O-CA 3.32Å; S3-V27 WeakPolarHBondContact O-CA 3.35Å; M4-V27 HydrophobicContact CG-CG2 4.29Å; V27-D29 PolarHBondContact O-N 3.19Å; V27-T30 PolarHBondContact N-O 2.84Å; V27-T30 WeakPolarHBondContact O-CB 3.32Å; V27-T30 PolarHBondContact O-N 3.33Å; V27-F32 HydrophobicContact CG2-CD1 4.08Å; V27-F32 HydrophobicContact CG2-CE1 4.11Å; V27-W50 HydrophobicContact CB-CH2 4.46Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.42Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V27-Y170 HydrophobicContact CG2-CD2 4.06Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; V27-L178 HydrophobicContact CB-CD1 4.33Å; V27-L178 HydrophobicContact CB-CD2 4.21Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.1Å
28D98.5Very high98.5Very high32 Ų3232.8 Ų32.817%0.17116%0.159CC..THydrogen-bonded Turntrans47.6-125.7-165.6-51.1-41.4000110.6H2 S3 T30H2-D28 WeakPolarHBondContact CA-OD1 3.23Å; H2-D28 IonicContact CE1-OD2 3.44Å; H2-D28 IonicContact CG-OD2 3.56Å; H2-D28 IonicContact ND1-OD1 2.73Å; H2-D28 IonicContact ND1-OD2 2.78Å; H2-D28 PolarHBondContact ND1-OD2 2.64Å; S3-D28 PolarHBondContact N-OD1 3.12Å; S3-D28 PolarHBondContact O-N 3.09Å; S3-D28 PolarHBondContact OG-OD1 2.89Å; D28-T30 VanDerWaalsContact C-N 3.32Å; D28-T30 PolarHBondContact O-N 2.84Å
29D98.4Very high98.6Very high60 Ų6030.3 Ų30.332%0.32115%0.154SC..THydrogen-bonded Turntrans-90.612.3178.3-63.1-51.1000113.7V27 Y208 P209 A210 F240V27-D29 PolarHBondContact O-N 3.19Å; D29-Y208 HydrophobicContact CB-CE2 3.8Å; D29-P209 WeakPolarHBondContact OD2-CB 3.39Å; D29-A210 WeakPolarHBondContact OD2-CB 3.49Å; D29-A210 PolarHBondContact OD2-N 2.82Å; D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.79Å
30T98.6Very high98.5Very high14 Ų1437 Ų379%0.08620%0.195CC..EExtended strand (participates in β ladder)trans-105.7111.4-177.1-58.80000111.8Y26 V27 D28 F32 L178 Y208 R238Y26-T30 WeakPolarHBondContact CA-O 3.46Å; Y26-T30 VanDerWaalsContact CD1-C 3.49Å; V27-T30 PolarHBondContact N-O 2.84Å; V27-T30 WeakPolarHBondContact O-CB 3.32Å; V27-T30 PolarHBondContact O-N 3.33Å; D28-T30 VanDerWaalsContact C-N 3.32Å; D28-T30 PolarHBondContact O-N 2.84Å; T30-F32 PolarHBondContact O-N 2.85Å; T30-L178 HydrophobicContact CG2-CD2 4.03Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.34Å; T30-Y208 PolarHBondContact OG1-OH 2.68Å; T30-R238 PolarHBondContact OG1-NE 3.15Å
31L98.6Very high98.5Very high51 Ų5137.2 Ų37.227%0.26721%0.207SC..EExtended strand (participates in β ladder)trans-63.7126.3171.2177.770000110V24 Y26 V33 R47V24-L31 HydrophobicContact CB-CD1 3.69Å; V24-L31 HydrophobicContact CG1-CD1 3.98Å; Y26-L31 HydrophobicContact CD1-CB 4.23Å; Y26-L31 HydrophobicContact CD2-CD1 4.1Å; Y26-L31 HydrophobicContact CE1-CB 3.68Å; Y26-L31 HydrophobicContact CE1-CD1 4.48Å; Y26-L31 HydrophobicContact CE2-CB 4.3Å; Y26-L31 HydrophobicContact CE2-CD1 3.54Å; L31-V33 WeakPolarHBondContact CD1-O 3.34Å; L31-R47 HydrophobicContact CD2-CB 3.94Å; L31-R47 HydrophobicContact CD2-CG 3.91Å; L31-R47 HydrophobicContact CG-CB 3.79Å; L31-R47 HydrophobicContact CG-CG 4.12Å
32F98.7Very high98.4Very high0 Ų038.7 Ų38.70%022%0.217CC..EExtended strand (participates in β ladder)trans-121.8-24-179.677.7-84.8000114.8M4 Y6 G25 V27 T30 R47 A48 W50 I51 Y170M4-F32 HydrophobicContact CG-CE1 4.45Å; M4-F32 HydrophobicContact SD-CZ 4.38Å; Y6-F32 HydrophobicContact CE1-CZ 4.14Å; Y6-F32 AromaticContact CZ-CZ 3.85Å; Y6-F32 WeakPolarHBondContact OH-CZ 3.45Å; G25-F32 WeakPolarHBondContact O-CD1 2.95Å; G25-F32 PolarHBondContact O-N 3.39Å; V27-F32 HydrophobicContact CG2-CD1 4.08Å; V27-F32 HydrophobicContact CG2-CE1 4.11Å; T30-F32 PolarHBondContact O-N 2.85Å; F32-R47 PolarHBondContact O-N 2.89Å; F32-A48 HydrophobicContact CB-CB 4.06Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 4.02Å; F32-W50 HydrophobicContact CD1-CH2 4.03Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.01Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.15Å; F32-I51 HydrophobicContact CD2-CB 4.37Å; F32-I51 HydrophobicContact CD2-CD1 4.01Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.06Å; F32-Y170 HydrophobicContact CE2-CD2 4.34Å; F32-Y170 AromaticContact CE2-CE2 3.8Å; F32-Y170 HydrophobicContact CE2-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.95Å; F32-Y170 HydrophobicContact CZ-CE2 3.95Å
33V98.8Very high98.4Very high0 Ų042.9 Ų42.90%023%0.23CC..EExtended strand (participates in β ladder)trans-142.5151.2176.4-73.30000112.6Y6 V24 G25 L31 K44 E45 I51 W59Y6-V33 HydrophobicContact CE1-CG2 3.92Å; V24-V33 WeakPolarHBondContact CA-O 3.47Å; G25-V33 PolarHBondContact N-O 2.93Å; L31-V33 WeakPolarHBondContact CD1-O 3.34Å; V33-K44 HydrophobicContact CB-CD 4.25Å; V33-K44 HydrophobicContact CB-CG 4.18Å; V33-K44 HydrophobicContact CG1-CG 4.3Å; V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.5Å; V33-I51 HydrophobicContact CG1-CG1 4.37Å; V33-W59 HydrophobicContact CG1-CH2 4Å; V33-W59 HydrophobicContact CG1-CZ3 3.84Å
34R98.8Very high98.4Very high88 Ų8843.2 Ų43.233%0.33223%0.231SC..EExtended strand (participates in β ladder)trans-138.5148.9171.3177.3175.7170.7178-4111.1T23 V24 D36 K44 E45 R47T23-R34 CarbonylContact O-C 3.59Å; T23-R34 WeakPolarHBondContact O-CA 3.36Å; V24-R34 HydrophobicContact CG1-CB 4.28Å; V24-R34 HydrophobicContact CG1-CG 4.15Å; R34-D36 IonicContact CZ-OD2 2.96Å; R34-D36 IonicContact NH2-OD2 2.69Å; R34-D36 PolarHBondContact NH2-OD2 3.19Å; R34-K44 WeakPolarHBondContact O-CA 3.49Å; R34-E45 PolarHBondContact N-O 2.77Å; R34-E45 PolarHBondContact O-N 3.04Å; R34-R47 HydrophobicContact CB-CG 4.14Å
35F98.9Very high98.4Very high3 Ų345.1 Ų45.11%0.01324%0.238CC..EExtended strand (participates in β ladder)trans-135.8145.5161.6171.7-78.5000108.9F21 I22 T23 P42 R43 K44 S66 K67F21-F35 HydrophobicContact CD1-CD1 4.03Å; F21-F35 HydrophobicContact CD1-CE1 4.03Å; F21-F35 HydrophobicContact CE1-CD1 4.4Å; I22-F35 WeakPolarHBondContact CA-O 3.38Å; T23-F35 HydrophobicContact CG2-CB 3.59Å; T23-F35 HydrophobicContact CG2-CD1 4.28Å; T23-F35 HydrophobicContact CG2-CG 4.29Å; T23-F35 PolarHBondContact N-O 2.83Å; T23-F35 PolarHBondContact O-N 3.45Å; F35-P42 HydrophobicContact CE1-CB 4.46Å; F35-P42 HydrophobicContact CE2-CB 3.71Å; F35-P42 HydrophobicContact CZ-CB 3.61Å; F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.17Å; F35-K44 HydrophobicContact CB-CD 3.96Å; F35-S66 VanDerWaalsContact CD2-CB 3.43Å; F35-S66 VanDerWaalsContact CG-CB 3.49Å; F35-K67 HydrophobicContact CE2-CG 4.11Å; F35-K67 HydrophobicContact CZ-CG 4.04Å
36D98.8Very high98.4Very high14 Ų1447.3 Ų47.38%0.07525%0.252CS..EExtended strand (participates in β ladder)trans-140.7119.6178.9-164.1-27.5000109.3R20 R34 D38 A39R20-D36 IonicContact CZ-OD1 2.79Å; R20-D36 IonicContact CZ-OD2 3.25Å; R20-D36 IonicContact NE-OD1 3.08Å; R20-D36 PolarHBondContact NE-OD1 3.38Å; R20-D36 IonicContact NE-OD2 3.99Å; R20-D36 IonicContact NH2-OD1 3.03Å; R20-D36 PolarHBondContact NH2-OD1 2.99Å; R20-D36 IonicContact NH2-OD2 2.67Å; R20-D36 PolarHBondContact NH2-OD2 3.13Å; R34-D36 IonicContact CZ-OD2 2.96Å; R34-D36 IonicContact NH2-OD2 2.69Å; R34-D36 PolarHBondContact NH2-OD2 3.19Å; D36-D38 PolarHBondContact O-N 2.93Å; D36-D38 PolarHBondContact OD1-N 3.22Å; D36-A39 WeakPolarHBondContact O-CB 3.44Å; D36-A39 PolarHBondContact O-N 2.92Å
37S98.6Very high98.4Very high27 Ų2748.8 Ų48.819%0.18926%0.257CS..THydrogen-bonded Turntrans-65.7-20.5-178.568.60000113.3R20 F21 A39 P42R20-S37 WeakPolarHBondContact CA-OG 3.4Å; F21-S37 PolarHBondContact N-OG 2.85Å; F21-S37 PolarHBondContact O-N 3.38Å; F21-S37 PolarHBondContact O-OG 3.32Å; S37-A39 VanDerWaalsContact C-N 3.35Å; S37-P42 WeakPolarHBondContact O-CG 3.4Å
38D98.1Very high98.3Very high68 Ų6849 Ų4936%0.36426%0.259SS..THydrogen-bonded Turntrans-87.1-3.6179.3-78.47000113.1R13 R20 D36R13-D38 IonicContact CZ-OD1 2.76Å; R13-D38 IonicContact CZ-OD2 3.62Å; R13-D38 IonicContact NH1-OD1 3.76Å; R13-D38 IonicContact NH1-OD2 3.82Å; R13-D38 PolarHBondContact NH1-OD2 3.35Å; R13-D38 IonicContact NH2-OD1 3.07Å; R13-D38 PolarHBondContact NH2-OD1 2.92Å; R13-D38 IonicContact NH2-OD2 2.93Å; R13-D38 PolarHBondContact NH2-OD2 2.94Å; R20-D38 VanDerWaalsContact CD-OD2 3.23Å; R20-D38 WeakPolarHBondContact CD-OD2 3.46Å; R20-D38 HydrophobicContact CG-CB 4.34Å; R20-D38 IonicContact NE-OD2 3.95Å; D36-D38 PolarHBondContact O-N 2.93Å; D36-D38 PolarHBondContact OD1-N 3.22Å
39A97.6Very high98.3Very high36 Ų3652.4 Ų52.430%0.29828%0.283SS..SBendtrans-63.1149.4173.500000110.9D36 S37 S41 P42D36-A39 WeakPolarHBondContact O-CB 3.44Å; D36-A39 PolarHBondContact O-N 2.92Å; S37-A39 VanDerWaalsContact C-N 3.35Å; A39-S41 PolarHBondContact O-N 3.08Å; A39-S41 VanDerWaalsContact O-N 3.17Å; A39-P42 WeakPolarHBondContact O-CD 3.36Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.14Å
40T97.1Very high98.3Very high159 Ų15950.5 Ų50.598%0.97527%0.271SS*.SBendtrans-57.2-33.8178.5-49.80000112.6
41S97.3Very high98.2Very high76 Ų7649.8 Ų49.853%0.53127%0.267SS..SBendtrans-135.585.4174.3-173.50000108.8A39 R43A39-S41 PolarHBondContact O-N 3.08Å; A39-S41 VanDerWaalsContact O-N 3.17Å; S41-R43 PolarHBondContact O-N 3.05Å; S41-R43 VanDerWaalsContact O-N 3.11Å
42P97.9Very high98.2Very high34 Ų3453.4 Ų53.422%0.22128%0.282CS..  trans-61.7115.5-173.7-25.135.8000112.1F35 S37 A39 K67F35-P42 HydrophobicContact CE1-CB 4.46Å; F35-P42 HydrophobicContact CE2-CB 3.71Å; F35-P42 HydrophobicContact CZ-CB 3.61Å; S37-P42 WeakPolarHBondContact O-CG 3.4Å; A39-P42 WeakPolarHBondContact O-CD 3.36Å; A39-P42 VanDerWaalsContact O-CG 3.26Å; A39-P42 WeakPolarHBondContact O-CG 3.14Å; P42-K67 VanDerWaalsContact O-CE 3.26Å; P42-K67 WeakPolarHBondContact O-CE 3.48Å
43R98.4Very high98.1Very high134 Ų13459 Ų5951%0.50631%0.309SS..  trans-139.9157.2176.8-68.3-171.5174.4-127.80.1110.3F35 S41 E45 D60 T63F35-R43 VanDerWaalsContact CD2-C 3.44Å; F35-R43 WeakPolarHBondContact CD2-O 3.17Å; S41-R43 PolarHBondContact O-N 3.05Å; S41-R43 VanDerWaalsContact O-N 3.11Å; R43-E45 PolarHBondContact O-N 3.45Å; R43-D60 IonicContact NH1-OD1 3.04Å; R43-T63 HydrophobicContact CB-CG2 4.37Å; R43-T63 HydrophobicContact CG-CG2 4.2Å
44K98.6Very high98.1Very high7 Ų759.6 Ų59.63%0.0331%0.311CS..  trans-73.1122167.1-161.876.1143.1-167.50106.8T23 V33 R34 F35 W59 E62 T63 S66T23-K44 PolarHBondContact OG1-NZ 3.27Å; V33-K44 HydrophobicContact CB-CD 4.25Å; V33-K44 HydrophobicContact CB-CG 4.18Å; V33-K44 HydrophobicContact CG1-CG 4.3Å; R34-K44 WeakPolarHBondContact O-CA 3.49Å; F35-K44 HydrophobicContact CB-CD 3.96Å; K44-W59 HydrophobicContact CB-CE3 4.29Å; K44-W59 HydrophobicContact CG-CE3 4.45Å; K44-W59 HydrophobicContact CG-CZ3 4.27Å; K44-E62 HydrophobicContact CB-CB 3.96Å; K44-E62 HydrophobicContact CD-CB 4.5Å; K44-E62 HydrophobicContact CG-CB 3.85Å; K44-T63 PolarHBondContact N-OG1 3.37Å; K44-S66 PolarHBondContact NZ-OG 3.3Å
45E98.6Very high98Very high72 Ų7256.7 Ų56.734%0.33631%0.309SS..EExtended strand (participates in β ladder)trans-114.8141.7-174.1-63177.6174.200110.7V33 R34 R43 R47V33-E45 VanDerWaalsContact CA-O 3.3Å; V33-E45 WeakPolarHBondContact CA-O 3.5Å; R34-E45 PolarHBondContact N-O 2.77Å; R34-E45 PolarHBondContact O-N 3.04Å; R43-E45 PolarHBondContact O-N 3.45Å; E45-R47 VanDerWaalsContact CB-NH1 3.28Å; E45-R47 IonicContact OE2-CZ 3.94Å; E45-R47 VanDerWaalsContact OE2-CZ 3.25Å; E45-R47 IonicContact OE2-NH1 3.46Å; E45-R47 PolarHBondContact OE2-NH1 2.97Å; E45-R47 IonicContact OE2-NH2 3.72Å; E45-R47 PolarHBondContact OE2-NH2 3.43Å
46P98.6Very high98Very high45 Ų4560.6 Ų60.629%0.29234%0.335SS..EExtended strand (participates in β ladder)trans-67148.3173.329-34.6000111.2I51 E52 W59P46-I51 HydrophobicContact CB-CG2 3.72Å; P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.96Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å
47R98.4Very high97.9Very high105 Ų10566.6 Ų66.640%0.39636%0.362SS..  trans-134.30.6173.8-66.5-63.1-175.8-97.95.6113.5L31 F32 R34 E45L31-R47 HydrophobicContact CD2-CB 3.94Å; L31-R47 HydrophobicContact CD2-CG 3.91Å; L31-R47 HydrophobicContact CG-CB 3.79Å; L31-R47 HydrophobicContact CG-CG 4.12Å; F32-R47 PolarHBondContact O-N 2.89Å; R34-R47 HydrophobicContact CB-CG 4.14Å; E45-R47 VanDerWaalsContact CB-NH1 3.28Å; E45-R47 IonicContact OE2-CZ 3.94Å; E45-R47 VanDerWaalsContact OE2-CZ 3.25Å; E45-R47 IonicContact OE2-NH1 3.46Å; E45-R47 PolarHBondContact OE2-NH1 2.97Å; E45-R47 IonicContact OE2-NH2 3.72Å; E45-R47 PolarHBondContact OE2-NH2 3.43Å
48A97.7Very high97.9Very high5 Ų566.1 Ų66.14%0.04136%0.357CS..SBendtrans-136.3144.2172.300000110.5F32 W50 I51F32-A48 HydrophobicContact CB-CB 4.06Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 3.03Å; A48-I51 WeakPolarHBondContact O-CG2 3.37Å; A48-I51 PolarHBondContact O-N 3.03Å
49P97.8Very high97.9Very high103 Ų10364.7 Ų64.767%0.66935%0.346SS*.G310 helixtrans-59.3-37.1-176.3-26.434.8000113.9I51 E52P49-I51 PolarHBondContact O-N 3.15Å; P49-E52 WeakPolarHBondContact O-CB 3.48Å; P49-E52 PolarHBondContact O-N 2.9Å; P49-E52 VanDerWaalsContact O-N 3.12Å
50W97.8Very high98Very high19 Ų1967.3 Ų67.37%0.07236%0.355CS..G310 helixtrans-70.2-14.9-17552.7-105.9000114.4V27 F32 A48 Q53 Y170 N173 L178V27-W50 HydrophobicContact CB-CH2 4.46Å; V27-W50 HydrophobicContact CG2-CH2 3.9Å; V27-W50 HydrophobicContact CG2-CZ2 4.42Å; F32-W50 HydrophobicContact CB-CH2 3.16Å; F32-W50 HydrophobicContact CB-CZ2 3.34Å; F32-W50 HydrophobicContact CB-CZ3 4.02Å; F32-W50 HydrophobicContact CD1-CH2 4.03Å; F32-W50 AromaticContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CH2 3.72Å; F32-W50 HydrophobicContact CD2-CZ3 4.01Å; F32-W50 AromaticContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CH2 3.4Å; F32-W50 HydrophobicContact CG-CZ2 4.07Å; F32-W50 HydrophobicContact CG-CZ3 4.15Å; A48-W50 VanDerWaalsContact C-N 3.29Å; A48-W50 HydrophobicContact CB-CD2 4.2Å; A48-W50 HydrophobicContact CB-CG 4.41Å; A48-W50 HydrophobicContact CB-CZ2 3.98Å; A48-W50 PolarHBondContact O-N 3.03Å; W50-Q53 WeakPolarHBondContact O-CG 3.33Å; W50-Q53 PolarHBondContact O-NE2 3.11Å; W50-Y170 HydrophobicContact CE3-CD1 4.42Å; W50-Y170 HydrophobicContact CE3-CG 4.48Å; W50-Y170 HydrophobicContact CH2-CD2 4.48Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.21Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; W50-N173 HydrophobicContact CB-CB 4.45Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.84Å; W50-L178 HydrophobicContact CZ2-CD2 4.2Å; W50-L178 HydrophobicContact CZ2-CG 4.46Å
51I98.3Very high98Very high0 Ų066.3 Ų66.30%033%0.333CS..G310 helixtrans-89.3-18.3173.8-16272.1000111.9F32 V33 P46 A48 P49 Q53 E54 Y58 W59 Y170F32-I51 HydrophobicContact CD2-CB 4.37Å; F32-I51 HydrophobicContact CD2-CD1 4.01Å; F32-I51 HydrophobicContact CD2-CG1 4.01Å; F32-I51 HydrophobicContact CE2-CD1 4.26Å; F32-I51 WeakPolarHBondContact O-CG2 3.06Å; V33-I51 HydrophobicContact CG1-CG1 4.37Å; P46-I51 HydrophobicContact CB-CG2 3.72Å; A48-I51 WeakPolarHBondContact O-CG2 3.37Å; A48-I51 PolarHBondContact O-N 3.03Å; P49-I51 PolarHBondContact O-N 3.15Å; I51-Q53 PolarHBondContact O-N 3.3Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; I51-E54 HydrophobicContact CD1-CG 3.6Å; I51-E54 HydrophobicContact CG1-CG 4.01Å; I51-E54 WeakPolarHBondContact O-CB 3.47Å; I51-E54 VanDerWaalsContact O-CG 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 2.77Å; I51-Y58 HydrophobicContact CD1-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.32Å; I51-W59 WeakPolarHBondContact O-CZ2 3.28Å; I51-Y170 HydrophobicContact CD1-CD1 3.85Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å
52E97.5Very high98.1Very high126 Ų12663.5 Ų63.559%0.58931%0.312SS*.THydrogen-bonded Turntrans-64.5-22.1-176.9-64.9179.9-174.400113.3P46 P49 E54P46-E52 HydrophobicContact CB-CG 3.8Å; P46-E52 HydrophobicContact CG-CG 4.1Å; P49-E52 WeakPolarHBondContact O-CB 3.48Å; P49-E52 PolarHBondContact O-N 2.9Å; P49-E52 VanDerWaalsContact O-N 3.12Å; E52-E54 PolarHBondContact O-N 3.06Å
53Q96.7Very high98.1Very high118 Ų11862.4 Ų62.455%0.55130%0.304SS*.THydrogen-bonded Turntrans-72.5-10.6175.170.6-173.3-34.800114.1W50 I51 N173W50-Q53 WeakPolarHBondContact O-CG 3.33Å; W50-Q53 PolarHBondContact O-NE2 3.11Å; I51-Q53 PolarHBondContact O-N 3.3Å; I51-Q53 VanDerWaalsContact O-N 3.15Å; Q53-N173 PolarHBondContact NE2-ND2 2.73Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.18Å
54E97.9Very high98.1Very high12 Ų1261.3 Ų61.36%0.05631%0.305CS..SBendtrans-62.7137173.7-67.6-62.9160.500110.9I51 E52 Y58 W59 R169I51-E54 HydrophobicContact CD1-CG 3.6Å; I51-E54 HydrophobicContact CG1-CG 4.01Å; I51-E54 WeakPolarHBondContact O-CB 3.47Å; I51-E54 VanDerWaalsContact O-CG 3.32Å; I51-E54 WeakPolarHBondContact O-CG 3.39Å; I51-E54 PolarHBondContact O-N 2.77Å; E52-E54 PolarHBondContact O-N 3.06Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 VanDerWaalsContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 3.83Å; E54-Y58 HydrophobicContact CG-CD2 4.41Å; E54-Y58 HydrophobicContact CG-CE1 4.03Å; E54-Y58 HydrophobicContact CG-CG 4.03Å; E54-W59 HydrophobicContact CB-CZ2 4.36Å; E54-W59 PolarHBondContact O-NE1 3.42Å; E54-R169 VanDerWaalsContact CD-CZ 3.4Å; E54-R169 VanDerWaalsContact CD-NH1 3.31Å; E54-R169 IonicContact OE1-CZ 2.89Å; E54-R169 IonicContact OE1-NE 2.68Å; E54-R169 PolarHBondContact OE1-NE 2.96Å; E54-R169 IonicContact OE1-NH1 3.59Å; E54-R169 PolarHBondContact OE1-NH1 2.8Å; E54-R169 IonicContact OE1-NH2 2.63Å; E54-R169 PolarHBondContact OE1-NH2 3.07Å; E54-R169 IonicContact OE2-CZ 3.82Å; E54-R169 IonicContact OE2-NH1 3.15Å; E54-R169 PolarHBondContact OE2-NH1 3.02Å; E54-R169 IonicContact OE2-NH2 2.7Å; E54-R169 PolarHBondContact OE2-NH2 2.79Å
55G97.7Very high98.1Very high28 Ų2864.1 Ų64.129%0.28932%0.32SS..  trans-67.9166.7-178.300000113.8E57 Y58 W59G55-E57 PolarHBondContact O-N 2.65Å; G55-Y58 WeakPolarHBondContact O-CB 3.4Å; G55-Y58 PolarHBondContact O-N 3.34Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 2.9Å
56P98Very high98.1Very high84 Ų8460.7 Ų60.755%0.54530%0.304SS..Hα-helixtrans-57.6-32.418023.9-33000113Y58 W59 D60P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.9Å; P56-W59 PolarHBondContact O-N 3.19Å; P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 3.07Å
57E98.2Very high98.1Very high141 Ų14163 Ų6366%0.65931%0.309SS*.Hα-helixtrans-62.4-36.3178.9-59.778.6-172.300112.2G55 R61G55-E57 PolarHBondContact O-N 2.65Å; E57-R61 WeakPolarHBondContact O-CB 3.43Å; E57-R61 PolarHBondContact O-N 3.49Å
58Y98.2Very high98.1Very high17 Ų1761.2 Ų61.27%0.06731%0.31CS..Hα-helixtrans-63.8-52.3174.3172-94.2000110I51 E54 G55 P56 D60 R61 E62 Y170I51-Y58 HydrophobicContact CD1-CE1 4.24Å; I51-Y58 HydrophobicContact CG1-CE1 4.2Å; E54-Y58 HydrophobicContact CB-CD1 3.5Å; E54-Y58 VanDerWaalsContact CB-CD1 3.5Å; E54-Y58 HydrophobicContact CB-CE1 4.14Å; E54-Y58 HydrophobicContact CB-CG 3.78Å; E54-Y58 HydrophobicContact CG-CD1 3.83Å; E54-Y58 HydrophobicContact CG-CD2 4.41Å; E54-Y58 HydrophobicContact CG-CE1 4.03Å; E54-Y58 HydrophobicContact CG-CG 4.03Å; G55-Y58 WeakPolarHBondContact O-CB 3.4Å; G55-Y58 PolarHBondContact O-N 3.34Å; G55-Y58 VanDerWaalsContact O-N 3.1Å; P56-Y58 VanDerWaalsContact C-N 3.29Å; P56-Y58 PolarHBondContact O-N 2.9Å; Y58-D60 PolarHBondContact O-N 2.83Å; Y58-R61 PolarHBondContact O-N 2.92Å; Y58-E62 HydrophobicContact CD1-CG 4.28Å; Y58-E62 HydrophobicContact CD2-CG 4.07Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.72Å; Y58-E62 HydrophobicContact CG-CG 4.34Å; Y58-E62 WeakPolarHBondContact O-CB 3.5Å; Y58-E62 VanDerWaalsContact O-CG 3.32Å; Y58-E62 WeakPolarHBondContact O-CG 3.15Å; Y58-E62 PolarHBondContact O-N 2.86Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.31Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.05Å; Y58-Y170 PolarHBondContact OH-OH 3.32Å; Y58-Y170 VanDerWaalsContact OH-OH 3.06Å
59W98.6Very high98.2Very high38 Ų3862.5 Ų62.514%0.14432%0.316CS..Hα-helixtrans-63.5-39.5-177.1-64.8113000113.3V33 K44 P46 I51 E54 G55 P56 T63V33-W59 HydrophobicContact CG1-CH2 4Å; V33-W59 HydrophobicContact CG1-CZ3 3.84Å; K44-W59 HydrophobicContact CB-CE3 4.29Å; K44-W59 HydrophobicContact CG-CE3 4.45Å; K44-W59 HydrophobicContact CG-CZ3 4.27Å; P46-W59 HydrophobicContact CB-CH2 3.63Å; P46-W59 HydrophobicContact CB-CZ2 3.96Å; P46-W59 HydrophobicContact CG-CH2 4.24Å; P46-W59 HydrophobicContact CG-CZ2 4.37Å; I51-W59 HydrophobicContact CB-CH2 4.47Å; I51-W59 HydrophobicContact CG1-CH2 3.8Å; I51-W59 HydrophobicContact CG1-CZ2 4.06Å; I51-W59 HydrophobicContact CG2-CH2 3.95Å; I51-W59 HydrophobicContact CG2-CZ2 4.32Å; I51-W59 WeakPolarHBondContact O-CZ2 3.28Å; E54-W59 HydrophobicContact CB-CZ2 4.36Å; E54-W59 PolarHBondContact O-NE1 3.42Å; G55-W59 VanDerWaalsContact O-CD1 3.26Å; G55-W59 PolarHBondContact O-N 2.9Å; P56-W59 PolarHBondContact O-N 3.19Å; W59-T63 WeakPolarHBondContact O-CB 3.24Å; W59-T63 PolarHBondContact O-N 3.24Å; W59-T63 PolarHBondContact O-OG1 3.11Å
60D98.6Very high98.2Very high91 Ų9158.1 Ų58.149%0.48729%0.288SS..Hα-helixtrans-66.9-43.3176.5-75.7-19.7000111.2R43 P56 Y58 T63 Q64R43-D60 IonicContact NH1-OD1 3.04Å; P56-D60 WeakPolarHBondContact O-CB 3.43Å; P56-D60 PolarHBondContact O-N 3.07Å; Y58-D60 PolarHBondContact O-N 2.83Å; D60-T63 PolarHBondContact O-N 3.36Å; D60-Q64 WeakPolarHBondContact O-CB 3.41Å; D60-Q64 PolarHBondContact O-N 3.04Å
61R98.3Very high98.2Very high137 Ų13761.3 Ų61.352%0.51730%0.304SS..Hα-helixtrans-62.5-51.4176.2-171.6-174.373.3-174.31.8111.9E57 Y58 T63 Q64 I65E57-R61 WeakPolarHBondContact O-CB 3.43Å; E57-R61 PolarHBondContact O-N 3.49Å; Y58-R61 PolarHBondContact O-N 2.92Å; R61-T63 VanDerWaalsContact C-N 3.28Å; R61-T63 PolarHBondContact O-N 3.18Å; R61-Q64 PolarHBondContact O-N 3.38Å; R61-Q64 VanDerWaalsContact O-N 3.13Å; R61-I65 HydrophobicContact CG-CD1 4.07Å; R61-I65 WeakPolarHBondContact O-CG1 3.46Å; R61-I65 PolarHBondContact O-N 3.2Å
62E98.4Very high98.2Very high18 Ų1864 Ų648%0.08432%0.32CS..Hα-helixtrans-65.8-32.9-178.9-64.5-50.9129.100112.2K44 Y58 S66K44-E62 HydrophobicContact CB-CB 3.96Å; K44-E62 HydrophobicContact CD-CB 4.5Å; K44-E62 HydrophobicContact CG-CB 3.85Å; Y58-E62 HydrophobicContact CD1-CG 4.28Å; Y58-E62 HydrophobicContact CD2-CG 4.07Å; Y58-E62 HydrophobicContact CE1-CG 3.97Å; Y58-E62 HydrophobicContact CE2-CG 3.72Å; Y58-E62 HydrophobicContact CG-CG 4.34Å; Y58-E62 WeakPolarHBondContact O-CB 3.5Å; Y58-E62 VanDerWaalsContact O-CG 3.32Å; Y58-E62 WeakPolarHBondContact O-CG 3.15Å; Y58-E62 PolarHBondContact O-N 2.86Å; E62-S66 WeakPolarHBondContact O-CB 3.29Å; E62-S66 PolarHBondContact O-N 3.41Å; E62-S66 PolarHBondContact O-OG 2.83Å
63T98.8Very high98.2Very high10 Ų1059 Ų596%0.06130%0.296CS..Hα-helixtrans-64.4-46.1171.4-66.90000110.9R43 K44 W59 D60 R61 S66 K67R43-T63 HydrophobicContact CB-CG2 4.37Å; R43-T63 HydrophobicContact CG-CG2 4.2Å; K44-T63 PolarHBondContact N-OG1 3.37Å; W59-T63 WeakPolarHBondContact O-CB 3.24Å; W59-T63 PolarHBondContact O-N 3.24Å; W59-T63 PolarHBondContact O-OG1 3.11Å; D60-T63 PolarHBondContact O-N 3.36Å; R61-T63 VanDerWaalsContact C-N 3.28Å; R61-T63 PolarHBondContact O-N 3.18Å; T63-S66 PolarHBondContact O-N 2.87Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.35Å; T63-K67 PolarHBondContact O-N 3.24Å
64Q98.6Very high98.3Very high112 Ų11255.5 Ų55.552%0.52328%0.278SS..Hα-helixtrans-65-41.8180-172.657.930.400111.6D60 R61 S66 K67 T68D60-Q64 WeakPolarHBondContact O-CB 3.41Å; D60-Q64 PolarHBondContact O-N 3.04Å; R61-Q64 PolarHBondContact O-N 3.38Å; R61-Q64 VanDerWaalsContact O-N 3.13Å; Q64-S66 VanDerWaalsContact C-N 3.34Å; Q64-S66 PolarHBondContact O-N 2.89Å; Q64-K67 PolarHBondContact O-N 2.75Å; Q64-T68 PolarHBondContact O-N 2.83Å; Q64-T68 PolarHBondContact O-OG1 2.81Å; Q64-T68 VanDerWaalsContact O-OG1 3.06Å
65I98.2Very high98.3Very high66 Ų6660.7 Ų60.734%0.33830%0.302SS..Hα-helixtrans-57-48.3172.9-69166.4000110.3R61 K67 T68 N69R61-I65 HydrophobicContact CG-CD1 4.07Å; R61-I65 WeakPolarHBondContact O-CG1 3.46Å; R61-I65 PolarHBondContact O-N 3.2Å; I65-K67 VanDerWaalsContact C-N 3.31Å; I65-K67 PolarHBondContact O-N 3.13Å; I65-T68 PolarHBondContact O-N 3.46Å; I65-N69 WeakPolarHBondContact O-CB 3.37Å; I65-N69 PolarHBondContact O-N 3.39Å
66S98.6Very high98.3Very high0 Ų062.2 Ų62.20%030%0.303CS..Hα-helixtrans-63.9-35.6-179.6-55.60000112.5F35 K44 E62 T63 Q64 T70F35-S66 VanDerWaalsContact CD2-CB 3.43Å; F35-S66 VanDerWaalsContact CG-CB 3.49Å; K44-S66 PolarHBondContact NZ-OG 3.3Å; E62-S66 WeakPolarHBondContact O-CB 3.29Å; E62-S66 PolarHBondContact O-N 3.41Å; E62-S66 PolarHBondContact O-OG 2.83Å; T63-S66 PolarHBondContact O-N 2.87Å; Q64-S66 VanDerWaalsContact C-N 3.34Å; Q64-S66 PolarHBondContact O-N 2.89Å; S66-T70 PolarHBondContact O-N 3.42Å; S66-T70 PolarHBondContact O-OG1 3.3Å
67K98.4Very high98.3Very high92 Ų9258.5 Ų58.540%0.428%0.279SS..Hα-helixtrans-68.7-41.3173.8-74.8178.5177.7178.20112.6F35 P42 T63 Q64 I65 T70 Q71F35-K67 HydrophobicContact CE2-CG 4.11Å; F35-K67 HydrophobicContact CZ-CG 4.04Å; P42-K67 VanDerWaalsContact O-CE 3.26Å; P42-K67 WeakPolarHBondContact O-CE 3.48Å; T63-K67 HydrophobicContact CG2-CD 4.19Å; T63-K67 WeakPolarHBondContact O-CG 3.35Å; T63-K67 PolarHBondContact O-N 3.24Å; Q64-K67 PolarHBondContact O-N 2.75Å; I65-K67 VanDerWaalsContact C-N 3.31Å; I65-K67 PolarHBondContact O-N 3.13Å; K67-T70 WeakPolarHBondContact O-CB 3.43Å; K67-T70 PolarHBondContact O-N 3.4Å; K67-Q71 PolarHBondContact O-N 3.27Å
68T98.5Very high98.3Very high69 Ų6958 Ų5842%0.42327%0.271SS..Hα-helixtrans-60.8-48.3173.3-600000110.2Q64 I65 T70 Q71 T72Q64-T68 PolarHBondContact O-N 2.83Å; Q64-T68 PolarHBondContact O-OG1 2.81Å; Q64-T68 VanDerWaalsContact O-OG1 3.06Å; I65-T68 PolarHBondContact O-N 3.46Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.92Å; T68-Q71 WeakPolarHBondContact O-CB 3.27Å; T68-Q71 PolarHBondContact O-N 2.87Å; T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 3.37Å
69N98.3Very high98.3Very high31 Ų3158.6 Ų58.617%0.16628%0.276CS..Hα-helixtrans-61.1-35.4177.9-70.3-12.2000112.2Y8 F21 I65 Q71 T72 Y73Y8-N69 HydrophobicContact CE2-CB 4.48Å; Y8-N69 VanDerWaalsContact CE2-ND2 3.28Å; Y8-N69 WeakPolarHBondContact CE2-ND2 3.34Å; Y8-N69 PolarHBondContact OH-ND2 3.36Å; F21-N69 HydrophobicContact CE1-CB 4.08Å; F21-N69 HydrophobicContact CE2-CB 4.34Å; F21-N69 HydrophobicContact CZ-CB 3.72Å; I65-N69 WeakPolarHBondContact O-CB 3.37Å; I65-N69 PolarHBondContact O-N 3.39Å; N69-Q71 PolarHBondContact O-N 2.94Å; N69-T72 PolarHBondContact O-N 3.09Å; N69-Y73 HydrophobicContact CB-CD2 4.34Å; N69-Y73 WeakPolarHBondContact O-CB 3.34Å; N69-Y73 VanDerWaalsContact O-CD2 3.26Å; N69-Y73 WeakPolarHBondContact O-CD2 3Å; N69-Y73 PolarHBondContact O-N 2.87Å
70T98.4Very high98.3Very high12 Ų1257.1 Ų57.17%0.07427%0.272CS..Hα-helixtrans-56.3-39173-58.40000112F21 S66 K67 T68 R74F21-T70 HydrophobicContact CB-CG2 3.91Å; F21-T70 VanDerWaalsContact CD1-OG1 3.26Å; F21-T70 WeakPolarHBondContact CD1-OG1 3.4Å; S66-T70 PolarHBondContact O-N 3.42Å; S66-T70 PolarHBondContact O-OG1 3.3Å; K67-T70 WeakPolarHBondContact O-CB 3.43Å; K67-T70 PolarHBondContact O-N 3.4Å; T68-T70 VanDerWaalsContact C-N 3.27Å; T68-T70 PolarHBondContact O-N 2.92Å; T70-R74 WeakPolarHBondContact O-CB 3.3Å; T70-R74 PolarHBondContact O-N 3.17Å
71Q98.2Very high98.2Very high86 Ų8654.2 Ų54.240%0.40226%0.256SS..Hα-helixtrans-75.3-45.2176.4-59.3-51.3-49.200111.8K67 T68 N69 Y73 R74 E75K67-Q71 PolarHBondContact O-N 3.27Å; T68-Q71 WeakPolarHBondContact O-CB 3.27Å; T68-Q71 PolarHBondContact O-N 2.87Å; N69-Q71 PolarHBondContact O-N 2.94Å; Q71-Y73 VanDerWaalsContact C-N 3.35Å; Q71-Y73 PolarHBondContact O-N 3.43Å; Q71-R74 WeakPolarHBondContact O-CB 3.22Å; Q71-R74 PolarHBondContact O-N 3.05Å; Q71-E75 PolarHBondContact O-N 2.98Å
72T98.2Very high98.2Very high56 Ų5655.8 Ų55.834%0.34426%0.262SS..Hα-helixtrans-56.6-47.9178.2-570000111.7T68 N69 R74 E75 N76T68-T72 PolarHBondContact O-N 2.88Å; T68-T72 PolarHBondContact O-OG1 3.37Å; N69-T72 PolarHBondContact O-N 3.09Å; T72-R74 VanDerWaalsContact C-N 3.31Å; T72-R74 PolarHBondContact O-N 2.71Å; T72-E75 PolarHBondContact O-N 2.85Å; T72-N76 PolarHBondContact O-N 2.95Å; T72-N76 PolarHBondContact O-OD1 2.96Å
73Y98Very high98.2Very high20 Ų2057.1 Ų57.18%0.07827%0.267CS..Hα-helixtrans-70.2-28.2-179-82.8-103.2000113Y8 A10 F21 N69 Q71 N76 L77 I94 S96Y8-Y73 AromaticContact CD2-CE2 3.83Å; Y8-Y73 HydrophobicContact CD2-CE2 3.83Å; Y8-Y73 AromaticContact CD2-CZ 3.77Å; Y8-Y73 HydrophobicContact CE2-CE2 4.39Å; A10-Y73 HydrophobicContact CB-CD1 3.84Å; A10-Y73 HydrophobicContact CB-CG 4.12Å; F21-Y73 HydrophobicContact CD2-CG 4.23Å; F21-Y73 HydrophobicContact CE2-CD1 4.39Å; F21-Y73 AromaticContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CD2 3.85Å; F21-Y73 HydrophobicContact CE2-CE2 4.28Å; F21-Y73 AromaticContact CE2-CG 3.92Å; F21-Y73 HydrophobicContact CE2-CG 3.92Å; N69-Y73 HydrophobicContact CB-CD2 4.34Å; N69-Y73 WeakPolarHBondContact O-CB 3.34Å; N69-Y73 VanDerWaalsContact O-CD2 3.26Å; N69-Y73 WeakPolarHBondContact O-CD2 3Å; N69-Y73 PolarHBondContact O-N 2.87Å; Q71-Y73 VanDerWaalsContact C-N 3.35Å; Q71-Y73 PolarHBondContact O-N 3.43Å; Y73-N76 PolarHBondContact O-N 3.3Å; Y73-L77 WeakPolarHBondContact O-CG 3.4Å; Y73-L77 PolarHBondContact O-N 3.29Å; Y73-I94 HydrophobicContact CD1-CB 4.19Å; Y73-I94 HydrophobicContact CD1-CG2 3.67Å; Y73-I94 HydrophobicContact CE1-CG2 3.59Å; Y73-S96 WeakPolarHBondContact OH-CB 3.38Å; Y73-S96 PolarHBondContact OH-OG 3.27Å
74R98Very high98.1Very high46 Ų4659.8 Ų59.817%0.17428%0.276CS..Hα-helixtrans-64.3-43.2170.4176-171.5-61.7177.4-9.4111.4E18 P19 T70 Q71 T72 R78E18-R74 VanDerWaalsContact CB-NH2 3.31Å; E18-R74 WeakPolarHBondContact OE2-CD 3.13Å; E18-R74 IonicContact OE2-CZ 3.51Å; E18-R74 IonicContact OE2-NE 2.98Å; E18-R74 PolarHBondContact OE2-NE 3.39Å; E18-R74 IonicContact OE2-NH1 3.73Å; E18-R74 IonicContact OE2-NH2 3.88Å; P19-R74 HydrophobicContact CG-CB 4.49Å; P19-R74 HydrophobicContact CG-CG 4.16Å; T70-R74 WeakPolarHBondContact O-CB 3.3Å; T70-R74 PolarHBondContact O-N 3.17Å; Q71-R74 WeakPolarHBondContact O-CB 3.22Å; Q71-R74 PolarHBondContact O-N 3.05Å; T72-R74 VanDerWaalsContact C-N 3.31Å; T72-R74 PolarHBondContact O-N 2.71Å; R74-R78 PolarHBondContact O-N 3.35Å
75E98Very high98.1Very high120 Ų12061.7 Ų61.756%0.56129%0.29SS*.Hα-helixtrans-68.6-37175-68.2-177.7179.700112.2Q71 T72 R78 T79Q71-E75 PolarHBondContact O-N 2.98Å; T72-E75 PolarHBondContact O-N 2.85Å; E75-R78 PolarHBondContact O-N 2.88Å; E75-T79 WeakPolarHBondContact O-CB 3.44Å; E75-T79 PolarHBondContact O-N 3.13Å; E75-T79 PolarHBondContact O-OG1 2.95Å; E75-T79 VanDerWaalsContact O-OG1 3.07Å
76N98.2Very high98Very high61 Ų6161.5 Ų61.533%0.32629%0.288SS..Hα-helixtrans-62.6-42.7175.3-68.2-12000111.3T72 Y73 R78 T79 A80 I94T72-N76 PolarHBondContact O-N 2.95Å; T72-N76 PolarHBondContact O-OD1 2.96Å; Y73-N76 PolarHBondContact O-N 3.3Å; N76-R78 VanDerWaalsContact C-N 3.35Å; N76-R78 PolarHBondContact O-N 2.85Å; N76-T79 CarbonylContact O-C 3.58Å; N76-T79 PolarHBondContact O-N 3.49Å; N76-T79 VanDerWaalsContact O-N 3.09Å; N76-A80 WeakPolarHBondContact O-CB 3.18Å; N76-A80 PolarHBondContact O-N 3.3Å; N76-I94 HydrophobicContact CB-CD1 3.62Å
77L98.4Very high97.9Very high5 Ų565.3 Ų65.33%0.02632%0.315CS..Hα-helixtrans-57.8-45.2174-79164.2000111.8A10 P19 Y73 T79 A80 L81 H92 I94 Y117A10-L77 HydrophobicContact CB-CD1 4.1Å; P19-L77 HydrophobicContact CB-CD1 3.58Å; P19-L77 HydrophobicContact CG-CD1 3.76Å; Y73-L77 WeakPolarHBondContact O-CG 3.4Å; Y73-L77 PolarHBondContact O-N 3.29Å; L77-T79 VanDerWaalsContact C-N 3.28Å; L77-T79 PolarHBondContact O-N 2.7Å; L77-A80 PolarHBondContact O-N 3.18Å; L77-L81 WeakPolarHBondContact O-CG 3.47Å; L77-L81 PolarHBondContact O-N 3.22Å; L77-L81 VanDerWaalsContact O-N 3.13Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CD1 4Å; L77-I94 HydrophobicContact CD2-CG1 3.82Å; L77-I94 HydrophobicContact CG-CD1 3.9Å; L77-I94 HydrophobicContact CG-CG1 4.21Å; L77-Y117 HydrophobicContact CD2-CE2 4.35Å
78R97.6Very high97.6Very high132 Ų13268.8 Ų68.850%0.49833%0.332SS..Hα-helixtrans-64.1-34.2175.9-66.8174.3-176.5167.71.6112.3E18 R74 E75 N76E18-R78 IonicContact OE1-NH2 3.08Å; E18-R78 IonicContact OE2-NH2 2.94Å; R74-R78 PolarHBondContact O-N 3.35Å; E75-R78 PolarHBondContact O-N 2.88Å; N76-R78 VanDerWaalsContact C-N 3.35Å; N76-R78 PolarHBondContact O-N 2.85Å
79T98Very high97.4Very high28 Ų2869.4 Ų69.417%0.17234%0.344CS..Hα-helixtrans-72.9-42177.8-64.20000111.8E75 N76 L77 L81 R82 Y83E75-T79 WeakPolarHBondContact O-CB 3.44Å; E75-T79 PolarHBondContact O-N 3.13Å; E75-T79 PolarHBondContact O-OG1 2.95Å; E75-T79 VanDerWaalsContact O-OG1 3.07Å; N76-T79 CarbonylContact O-C 3.58Å; N76-T79 PolarHBondContact O-N 3.49Å; N76-T79 VanDerWaalsContact O-N 3.09Å; L77-T79 VanDerWaalsContact C-N 3.28Å; L77-T79 PolarHBondContact O-N 2.7Å; T79-L81 VanDerWaalsContact C-N 3.34Å; T79-L81 PolarHBondContact O-N 3.48Å; T79-R82 WeakPolarHBondContact O-CB 3.39Å; T79-R82 PolarHBondContact O-N 3.04Å; T79-R82 VanDerWaalsContact O-N 3.11Å; T79-R82 PolarHBondContact OG1-NH2 2.84Å; T79-Y83 HydrophobicContact CG2-CD1 4.21Å; T79-Y83 HydrophobicContact CG2-CD2 4.29Å; T79-Y83 HydrophobicContact CG2-CE1 3.66Å; T79-Y83 HydrophobicContact CG2-CE2 3.76Å; T79-Y83 HydrophobicContact CG2-CG 4.5Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.41Å; T79-Y83 PolarHBondContact O-N 2.84Å
80A97.8Very high97.3Very high7 Ų769.1 Ų69.16%0.05835%0.349CS..Hα-helixtrans-58.9-45175.900000111.3N76 L77 R82 Y83 Y84 Y117N76-A80 WeakPolarHBondContact O-CB 3.18Å; N76-A80 PolarHBondContact O-N 3.3Å; L77-A80 PolarHBondContact O-N 3.18Å; A80-R82 PolarHBondContact O-N 3.17Å; A80-R82 VanDerWaalsContact O-N 3.15Å; A80-Y83 PolarHBondContact O-N 2.76Å; A80-Y84 HydrophobicContact CB-CD2 4.46Å; A80-Y84 VanDerWaalsContact O-CD2 3.28Å; A80-Y84 WeakPolarHBondContact O-CD2 3.42Å; A80-Y84 PolarHBondContact O-N 2.83Å; A80-Y117 HydrophobicContact CB-CD1 4.48Å; A80-Y117 HydrophobicContact CB-CD2 4.06Å; A80-Y117 HydrophobicContact CB-CE1 4.03Å; A80-Y117 HydrophobicContact CB-CE2 3.59Å; A80-Y117 HydrophobicContact CB-CG 4.47Å
81L97.6Very high97.2Very high30 Ų3072.2 Ų72.216%0.15737%0.371CS..Hα-helixtrans-50.8-42.8174.1-73.5176.3000112.5L77 T79 N85 Q86 H92L77-L81 WeakPolarHBondContact O-CG 3.47Å; L77-L81 PolarHBondContact O-N 3.22Å; L77-L81 VanDerWaalsContact O-N 3.13Å; T79-L81 VanDerWaalsContact C-N 3.34Å; T79-L81 PolarHBondContact O-N 3.48Å; L81-N85 WeakPolarHBondContact O-CA 3.46Å; L81-N85 PolarHBondContact O-N 2.9Å; L81-Q86 HydrophobicContact CD2-CB 3.65Å; L81-Q86 PolarHBondContact O-N 2.96Å; L81-H92 VanDerWaalsContact CD2-CD2 3.41Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.46Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.2Å
82R97.6Very high97.2Very high170 Ų17068.9 Ų68.964%0.64236%0.355SS*.Hα-helixtrans-70.5-42.4178.3-66.6-176.8-66.1-162.9-2.1112.3T79 A80 Y84 N85T79-R82 WeakPolarHBondContact O-CB 3.39Å; T79-R82 PolarHBondContact O-N 3.04Å; T79-R82 VanDerWaalsContact O-N 3.11Å; T79-R82 PolarHBondContact OG1-NH2 2.84Å; A80-R82 PolarHBondContact O-N 3.17Å; A80-R82 VanDerWaalsContact O-N 3.15Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.4Å; R82-N85 PolarHBondContact O-N 2.86Å
83Y97.9Very high97.2Very high47 Ų4768.9 Ų68.918%0.18435%0.353CS..Hα-helixtrans-64.4-36-179.6-68.8-5.7000112.3T79 A80 Y122 A138 I141 K145T79-Y83 HydrophobicContact CG2-CD1 4.21Å; T79-Y83 HydrophobicContact CG2-CD2 4.29Å; T79-Y83 HydrophobicContact CG2-CE1 3.66Å; T79-Y83 HydrophobicContact CG2-CE2 3.76Å; T79-Y83 HydrophobicContact CG2-CG 4.5Å; T79-Y83 VanDerWaalsContact CG2-CZ 3.41Å; T79-Y83 PolarHBondContact O-N 2.84Å; A80-Y83 PolarHBondContact O-N 2.76Å; Y83-Y122 WeakPolarHBondContact CD2-OH 3.47Å; Y83-A138 HydrophobicContact CD2-CB 4.38Å; Y83-I141 HydrophobicContact CD1-CD1 4.16Å; Y83-I141 HydrophobicContact CE1-CD1 4.31Å; Y83-I141 HydrophobicContact CE1-CG2 3.95Å; Y83-I141 HydrophobicContact CE2-CB 4.1Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.33Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.32Å; Y83-K145 PolarHBondContact OH-NZ 3.2Å
84Y98Very high97.3Very high65 Ų6568.6 Ų68.626%0.25535%0.352SS..THydrogen-bonded Turntrans-95.83.6-179.8-67.4-72.7000114.2A80 R82 Q86 Y117 Y122 D136 A138A80-Y84 HydrophobicContact CB-CD2 4.46Å; A80-Y84 VanDerWaalsContact O-CD2 3.28Å; A80-Y84 WeakPolarHBondContact O-CD2 3.42Å; A80-Y84 PolarHBondContact O-N 2.83Å; R82-Y84 VanDerWaalsContact C-N 3.28Å; R82-Y84 PolarHBondContact O-N 3.4Å; Y84-Q86 PolarHBondContact O-N 2.9Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.43Å; Y84-Y117 HydrophobicContact CD2-CE1 3.43Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.43Å; Y84-Y117 AromaticContact CE2-CD1 3.35Å; Y84-Y117 HydrophobicContact CE2-CD1 3.35Å; Y84-Y117 AromaticContact CE2-CE1 3.66Å; Y84-Y117 HydrophobicContact CE2-CE1 3.66Å; Y84-Y117 HydrophobicContact CE2-CG 4.27Å; Y84-Y117 HydrophobicContact CG-CE1 4.27Å; Y84-Y122 HydrophobicContact CE2-CD2 4.48Å; Y84-Y122 HydrophobicContact CE2-CE2 4.11Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.2Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.32Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.37Å; Y84-D136 VanDerWaalsContact CE1-OD2 3.3Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.42Å; Y84-D136 PolarHBondContact OH-OD1 3.46Å; Y84-D136 PolarHBondContact OH-OD2 3.27Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.93Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å
85N97.3Very high97.3Very high152 Ų15270.3 Ų70.381%0.81336%0.362SS*.THydrogen-bonded Turntrans52.240.6-176.4-55-66.5000113.2L81 R82L81-N85 WeakPolarHBondContact O-CA 3.46Å; L81-N85 PolarHBondContact O-N 2.9Å; R82-N85 PolarHBondContact O-N 2.86Å
86Q97.4Very high97.4Very high63 Ų6364.9 Ų64.929%0.29434%0.337SS..  trans-90.3156.1-177.3-71.7165.3-36.900112.2L81 Y84 H92 Y117L81-Q86 HydrophobicContact CD2-CB 3.65Å; L81-Q86 PolarHBondContact O-N 2.96Å; Y84-Q86 PolarHBondContact O-N 2.9Å; Q86-H92 VanDerWaalsContact CD-CE1 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 2.85Å; Q86-Y117 PolarHBondContact OE1-OH 2.05Å
87S95.6Very high97.4Very high80 Ų8063 Ų6356%0.55933%0.327SS*.  trans-76.4145.8176.9177.40000112A89 G90S87-A89 PolarHBondContact O-N 3.17Å; S87-A89 PolarHBondContact OG-N 3.35Å; S87-G90 PolarHBondContact O-N 3.04Å
88E93.7Very high97.4Very high165 Ų16564.4 Ų64.477%0.77133%0.332SS*.THydrogen-bonded Turntrans-66.7-12172.8-61.4-173.8175.400114P14 G90P14-E88 WeakPolarHBondContact CB-O 3.42Å; P14-E88 WeakPolarHBondContact CG-O 3.45Å; E88-G90 VanDerWaalsContact C-N 3.31Å
89A94.2Very high97.5Very high81 Ų8158.1 Ų58.167%0.66931%0.308SS*.THydrogen-bonded Turntrans-77.6-17.117800000113.1S87S87-A89 PolarHBondContact O-N 3.17Å; S87-A89 PolarHBondContact OG-N 3.35Å
90G94.3Very high97.5Very high26 Ų2656.8 Ų56.827%0.26830%0.3SS..SBendtrans-77.6141.2-177.700000113.4P14 S87 E88 H92P14-G90 WeakPolarHBondContact CG-O 3.19Å; S87-G90 PolarHBondContact O-N 3.04Å; E88-G90 VanDerWaalsContact C-N 3.31Å; G90-H92 PolarHBondContact O-CD2 2.78Å
91S97.5Very high97.5Very high76 Ų7657.9 Ų57.953%0.53131%0.305SS..  trans-84.3129165.6-172.40000108.6S12S12-S91 PolarHBondContact O-OG 2.62Å
92H98.4Very high97.6Very high17 Ų1756.5 Ų56.58%0.07930%0.298CS..  trans-133.1154.7-175.5-64.5-78.4000110.8M11 S12 L77 L81 Q86 G90 Y117 D118M11-H92 WeakPolarHBondContact CA-O 3.19Å; S12-H92 PolarHBondContact N-O 3.19Å; S12-H92 PolarHBondContact OG-N 3.45Å; S12-H92 PolarHBondContact OG-O 3Å; L77-H92 HydrophobicContact CD2-CB 4.13Å; L81-H92 VanDerWaalsContact CD2-CD2 3.41Å; L81-H92 WeakPolarHBondContact CD2-CD2 3.46Å; L81-H92 WeakPolarHBondContact CD2-NE2 3.2Å; Q86-H92 VanDerWaalsContact CD-CE1 3.44Å; Q86-H92 PolarHBondContact NE2-CE1 2.85Å; G90-H92 PolarHBondContact O-CD2 2.78Å; H92-Y117 HydrophobicContact CB-CE2 3.94Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.88Å; H92-Y117 PolarHBondContact ND1-OH 2.93Å; H92-D118 WeakPolarHBondContact CA-OD1 3.22Å; H92-D118 WeakPolarHBondContact CB-OD1 3.46Å; H92-D118 IonicContact CE1-OD2 3.64Å; H92-D118 IonicContact CG-OD1 2.72Å; H92-D118 IonicContact CG-OD2 3.72Å; H92-D118 IonicContact ND1-OD1 3.41Å; H92-D118 IonicContact ND1-OD2 2.72Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å
93I98.6Very high97.6Very high56 Ų5648.6 Ų48.629%0.28727%0.269SS..EExtended strand (participates in β ladder)trans-129130.9-176.2-55.6177.8000109.6T9 A10 M11 Q95 Y117 D118T9-I93 HydrophobicContact CG2-CG2 3.89Å; A10-I93 CarbonylContact O-C 3.55Å; A10-I93 WeakPolarHBondContact O-CA 3.33Å; M11-I93 HydrophobicContact CB-CG1 4.33Å; M11-I93 HydrophobicContact CG-CG1 4.04Å; M11-I93 HydrophobicContact SD-CD1 4.45Å; I93-Q95 HydrophobicContact CG2-CG 3.83Å; I93-Y117 WeakPolarHBondContact O-CA 3.3Å; I93-Y117 VanDerWaalsContact O-CD2 3.29Å; I93-Y117 WeakPolarHBondContact O-CD2 3.42Å; I93-D118 PolarHBondContact N-OD1 3.15Å; I93-D118 PolarHBondContact O-N 3.5Å
94I98.8Very high97.5Very high14 Ų1452.5 Ų52.57%0.07230%0.301CS..EExtended strand (participates in β ladder)trans-106.8134.1160.7-66.9173.7000107.7A10 Y73 N76 L77 A116 Y117A10-I94 PolarHBondContact N-O 3.37Å; A10-I94 PolarHBondContact O-N 3.42Å; Y73-I94 HydrophobicContact CD1-CB 4.19Å; Y73-I94 HydrophobicContact CD1-CG2 3.67Å; Y73-I94 HydrophobicContact CE1-CG2 3.59Å; N76-I94 HydrophobicContact CB-CD1 3.62Å; L77-I94 HydrophobicContact CB-CD1 4.48Å; L77-I94 HydrophobicContact CD2-CD1 4Å; L77-I94 HydrophobicContact CD2-CG1 3.82Å; L77-I94 HydrophobicContact CG-CD1 3.9Å; L77-I94 HydrophobicContact CG-CG1 4.21Å; I94-A116 WeakPolarHBondContact CA-O 3.36Å; I94-Y117 HydrophobicContact CG1-CD2 3.64Å; I94-Y117 HydrophobicContact CG1-CE2 4.11Å
95Q98.8Very high97.4Very high82 Ų8254.1 Ų54.138%0.38331%0.313SS..EExtended strand (participates in β ladder)trans-120.4146.6171.4-61.8173.9-102.500109.3Y8 T9 I93 D115 A116Y8-Q95 CarbonylContact O-C 3.53Å; Y8-Q95 VanDerWaalsContact O-CA 3.25Å; Y8-Q95 WeakPolarHBondContact O-CA 3.08Å; T9-Q95 HydrophobicContact CG2-CG 4.35Å; I93-Q95 HydrophobicContact CG2-CG 3.83Å; Q95-D115 CarbonylContact O-C 3.52Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.17Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.09Å; Q95-A116 PolarHBondContact O-N 3.05Å
96S98.6Very high97.3Very high6 Ų647.4 Ų47.44%0.04228%0.28CS..EExtended strand (participates in β ladder)trans-136.6142.2173.2-173.70000110.1F7 Y8 Y73 Q114 D115F7-S96 WeakPolarHBondContact CA-O 3.33Å; Y8-S96 PolarHBondContact N-O 3.24Å; Y8-S96 PolarHBondContact O-N 2.93Å; Y73-S96 WeakPolarHBondContact OH-CB 3.38Å; Y73-S96 PolarHBondContact OH-OG 3.27Å; S96-Q114 CarbonylContact C-O 3.6Å; S96-Q114 WeakPolarHBondContact CA-O 3.48Å; S96-D115 WeakPolarHBondContact CB-OD1 3.08Å; S96-D115 PolarHBondContact OG-OD1 3.23Å
97M98.8Very high97.3Very high21 Ų2152.6 Ų52.610%0.10330%0.297CS..EExtended strand (participates in β ladder)trans-133.9123.5171.3-174.1-77.8-65.100108.8R5 Y6 F7 Y112 Q114R5-M97 HydrophobicContact CG-SD 4.48Å; R5-M97 PolarHBondContact NH1-SD 2.87Å; R5-M97 VanDerWaalsContact NH1-SD 3.42Å; Y6-M97 WeakPolarHBondContact O-CA 3.39Å; F7-M97 HydrophobicContact CD1-CB 4.05Å; F7-M97 HydrophobicContact CD1-CG 3.64Å; F7-M97 HydrophobicContact CE1-CB 4.22Å; F7-M97 HydrophobicContact CE1-CG 3.38Å; F7-M97 HydrophobicContact CG-CG 4.5Å; F7-M97 HydrophobicContact CZ-CG 4.06Å; M97-Y112 HydrophobicContact CE-CD1 4.27Å; M97-Y112 HydrophobicContact CE-CG 4.26Å; M97-Q114 HydrophobicContact CB-CG 4.23Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.82Å; M97-Q114 PolarHBondContact N-O 2.88Å; M97-Q114 WeakPolarHBondContact O-CG 3.38Å; M97-Q114 PolarHBondContact O-N 3.46Å
98Y98.8Very high97.4Very high34 Ų3451.2 Ų51.213%0.13328%0.283CS..EExtended strand (participates in β ladder)trans-139.7159.2173.570.2-88.1000110.4R5 Y6 Y8 Y112 Y158R5-Y98 WeakPolarHBondContact CA-O 3.41Å; Y6-Y98 VanDerWaalsContact CB-CZ 3.49Å; Y6-Y98 AromaticContact CD2-CE2 3.67Å; Y6-Y98 HydrophobicContact CD2-CE2 3.67Å; Y6-Y98 AromaticContact CD2-CZ 3.73Å; Y6-Y98 WeakPolarHBondContact CD2-OH 2.97Å; Y6-Y98 HydrophobicContact CG-CE1 4.38Å; Y6-Y98 HydrophobicContact CG-CE2 4.19Å; Y6-Y98 AromaticContact CG-CZ 3.78Å; Y6-Y98 PolarHBondContact N-O 2.98Å; Y6-Y98 PolarHBondContact O-N 3.39Å; Y8-Y98 HydrophobicContact CD1-CE1 4.38Å; Y8-Y98 HydrophobicContact CD2-CE1 4.39Å; Y8-Y98 AromaticContact CE1-CE1 3.71Å; Y8-Y98 HydrophobicContact CE1-CE1 3.71Å; Y8-Y98 AromaticContact CE2-CE1 3.75Å; Y8-Y98 HydrophobicContact CE2-CE1 3.75Å; Y8-Y98 AromaticContact CZ-CE1 3.4Å; Y8-Y98 AromaticContact CZ-CZ 3.84Å; Y8-Y98 PolarHBondContact OH-OH 3.33Å; Y98-Y112 CarbonylContact C-O 3.46Å; Y98-Y112 WeakPolarHBondContact CA-O 3.35Å; Y98-Y112 VanDerWaalsContact CB-O 3.22Å; Y98-Y112 WeakPolarHBondContact CB-O 3.04Å; Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.69Å; Y98-Y158 HydrophobicContact CE2-CE1 3.69Å; Y98-Y158 AromaticContact CE2-CZ 3.96Å
99G98.8Very high97.6Very high0 Ų049.1 Ų49.10%028%0.277CS..EExtended strand (participates in β ladder)trans155.3-171.4179.100000113.8M4 G111 Y112 L159M4-G99 CarbonylContact O-C 3.54Å; M4-G99 WeakPolarHBondContact O-CA 3.25Å; G99-G111 CarbonylContact O-C 3.5Å; G99-G111 WeakPolarHBondContact O-CA 3.45Å; G99-Y112 PolarHBondContact N-O 3.06Å; G99-Y112 PolarHBondContact O-N 3.21Å; G99-L159 WeakPolarHBondContact O-CD2 3.45Å
100C98.8Very high97.8Very high0 Ų049.8 Ų49.80%026%0.262CS..EExtended strand (participates in β ladder)trans-134.4144.8-171.5510000111.5S3 M4 L108 R110 C163 V164S3-C100 WeakPolarHBondContact CA-O 3.37Å; M4-C100 PolarHBondContact N-O 3.27Å; M4-C100 PolarHBondContact O-N 3.29Å; C100-L108 HydrophobicContact CB-CD1 3.62Å; C100-R110 WeakPolarHBondContact CA-O 3.5Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.44Å; C100-C163 PolarHBondContact N-SG 3.26Å; C100-C163 WeakPolarHBondContact SG-CB 3.41Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.22Å; C100-V164 HydrophobicContact CB-CG2 4.32Å
101D98.8Very high98Very high30 Ų3048.7 Ų48.716%0.1625%0.251CS..EExtended strand (participates in β ladder)trans-107.8137.7169.6-61.6-14.4000109.2H2 S3 R5 L109 R110 Y112H2-D101 CarbonylContact O-C 3.53Å; H2-D101 WeakPolarHBondContact O-CA 3.41Å; S3-D101 WeakPolarHBondContact CB-OD1 3.14Å; R5-D101 IonicContact CZ-OD1 2.79Å; R5-D101 IonicContact NE-OD1 3.69Å; R5-D101 PolarHBondContact NE-OD1 3.12Å; R5-D101 IonicContact NH2-OD1 2.65Å; R5-D101 PolarHBondContact NH2-OD1 3.32Å; R5-D101 IonicContact NH2-OD2 3.92Å; R5-D101 PolarHBondContact NH2-OD2 2.97Å; D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 PolarHBondContact O-N 3.01Å; D101-R110 PolarHBondContact N-O 3.36Å; D101-R110 PolarHBondContact O-N 2.87Å; D101-Y112 HydrophobicContact CB-CE2 4.48Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.14Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 3.26Å
102V98.7Very high98.1Very high1 Ų146.9 Ų46.91%0.00623%0.233CC..EExtended strand (participates in β ladder)trans-125.1146.2178.9-59.70000112.6S1 H2 R107 V164 L167S1-V102 WeakPolarHBondContact CA-O 3.26Å; S1-V102 VanDerWaalsContact CB-O 3.31Å; S1-V102 WeakPolarHBondContact CB-O 3.32Å; H2-V102 HydrophobicContact CB-CG2 4.12Å; H2-V102 PolarHBondContact N-O 3.41Å; H2-V102 PolarHBondContact O-N 2.89Å; V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.38Å; V102-R107 WeakPolarHBondContact CB-O 3.28Å; V102-V164 HydrophobicContact CG1-CB 4.45Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 3.96Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.23Å
103G97.8Very high98.1Very high4 Ų447.2 Ų47.24%0.04124%0.235CC..  trans-72.8174.9173.100000112.4D105 G106 R107G103-D105 PolarHBondContact O-N 2.82Å; G103-G106 WeakPolarHBondContact O-CA 3.17Å; G103-G106 PolarHBondContact O-N 2.95Å; G103-R107 PolarHBondContact N-O 2.66Å
104P96.1Very high98.1Very high130 Ų13048.4 Ų48.484%0.84424%0.239SC*.THydrogen-bonded Turntrans-59.5-25.6173.1-22.834.1000113.8G106P104-G106 PolarHBondContact O-N 2.82Å
105D95.7Very high98.1Very high98 Ų9848.6 Ų48.652%0.52424%0.24SC..THydrogen-bonded Turntrans-80.52.1173.367.8-11.7000113.1G103 R107G103-D105 PolarHBondContact O-N 2.82Å; D105-R107 PolarHBondContact O-N 3.03Å; D105-R107 WeakPolarHBondContact OD1-CB 3.47Å; D105-R107 PolarHBondContact OD1-N 3.31Å; D105-R107 WeakPolarHBondContact OD2-CD 3.5Å; D105-R107 WeakPolarHBondContact OD2-CG 3.26Å; D105-R107 IonicContact OD2-NE 2.92Å
106G94.8Very high98.1Very high11 Ų1145.5 Ų45.511%0.11323%0.229CC..  trans72.83.9-178.300000114.3G103 P104 V164 R168G103-G106 WeakPolarHBondContact O-CA 3.17Å; G103-G106 PolarHBondContact O-N 2.95Å; P104-G106 PolarHBondContact O-N 2.82Å; G106-V164 WeakPolarHBondContact O-CG1 2.84Å; G106-R168 PolarHBondContact O-NE 2.94Å; G106-R168 PolarHBondContact O-NH2 3.11Å
107R97.4Very high98.1Very high172 Ų17245.9 Ų45.965%0.64923%0.23SC*.  trans-77148.4179.2-66.2-174-178.9163.2-2.4111V102 G103 D105 L109V102-R107 CarbonylContact C-O 3.54Å; V102-R107 WeakPolarHBondContact CA-O 3.38Å; V102-R107 WeakPolarHBondContact CB-O 3.28Å; G103-R107 PolarHBondContact N-O 2.66Å; D105-R107 PolarHBondContact O-N 3.03Å; D105-R107 WeakPolarHBondContact OD1-CB 3.47Å; D105-R107 PolarHBondContact OD1-N 3.31Å; D105-R107 WeakPolarHBondContact OD2-CD 3.5Å; D105-R107 WeakPolarHBondContact OD2-CG 3.26Å; D105-R107 IonicContact OD2-NE 2.92Å; R107-L109 PolarHBondContact O-N 3.22Å
108L98.4Very high98.1Very high51 Ų5148 Ų4827%0.26724%0.241SC..EExtended strand (participates in β ladder)trans-58.6125.6175.4-174.670.8000109.6C100 R110 L129 E160 V164C100-L108 HydrophobicContact CB-CD1 3.62Å; L108-R110 WeakPolarHBondContact CD1-O 3.31Å; L108-L129 HydrophobicContact CD2-CD1 4.18Å; L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L108-V164 HydrophobicContact CB-CG2 4.05Å; L108-V164 HydrophobicContact CD1-CG2 3.8Å; L108-V164 HydrophobicContact CG-CG2 4.49Å
109L98.3Very high98Very high121 Ų12149.1 Ų49.163%0.63426%0.264SS*.EExtended strand (participates in β ladder)trans-95.6-43.1168.8-64.6178000110.5D101 R107D101-L109 HydrophobicContact CB-CB 4.48Å; D101-L109 PolarHBondContact O-N 3.01Å; R107-L109 PolarHBondContact O-N 3.22Å
110R98.1Very high98Very high95 Ų9556.9 Ų56.936%0.35830%0.297SS..EExtended strand (participates in β ladder)trans-158141.4-177.3-174.9163.7171.3151.49.5111.4C100 D101 L108 Y112 E127C100-R110 WeakPolarHBondContact CA-O 3.5Å; D101-R110 PolarHBondContact N-O 3.36Å; D101-R110 PolarHBondContact O-N 2.87Å; L108-R110 WeakPolarHBondContact CD1-O 3.31Å; R110-Y112 HydrophobicContact CB-CE2 4.08Å; R110-Y112 VanDerWaalsContact CD-CZ 3.46Å; R110-Y112 VanDerWaalsContact CD-OH 3.3Å; R110-Y112 WeakPolarHBondContact CD-OH 3.17Å; R110-Y112 HydrophobicContact CG-CD2 4.4Å; R110-Y112 HydrophobicContact CG-CE1 4.06Å; R110-Y112 HydrophobicContact CG-CE2 3.75Å; R110-E127 VanDerWaalsContact CZ-CG 3.41Å; R110-E127 IonicContact CZ-OE1 3.36Å; R110-E127 IonicContact NH1-OE1 3.52Å; R110-E127 PolarHBondContact NH1-OE1 2.93Å; R110-E127 IonicContact NH1-OE2 3.56Å; R110-E127 IonicContact NH2-OE1 3.7Å; R110-E127 PolarHBondContact NH2-OE1 2.88Å
111G98.5Very high98Very high4 Ų463.1 Ų63.14%0.04133%0.331CS..EExtended strand (participates in β ladder)trans-106.8156167.600000111G99G99-G111 CarbonylContact O-C 3.5Å; G99-G111 WeakPolarHBondContact O-CA 3.45Å
112Y98.6Very high98Very high38 Ų3862.8 Ų62.815%0.14933%0.327CS..EExtended strand (participates in β ladder)trans-136.7140.7178.5-53.8-97.8000109.3R5 M97 Y98 G99 D101 R110R5-Y112 VanDerWaalsContact NH2-CZ 3.29Å; R5-Y112 PolarHBondContact NH2-OH 2.9Å; M97-Y112 HydrophobicContact CE-CD1 4.27Å; M97-Y112 HydrophobicContact CE-CG 4.26Å; Y98-Y112 CarbonylContact C-O 3.46Å; Y98-Y112 WeakPolarHBondContact CA-O 3.35Å; Y98-Y112 VanDerWaalsContact CB-O 3.22Å; Y98-Y112 WeakPolarHBondContact CB-O 3.04Å; G99-Y112 PolarHBondContact N-O 3.06Å; G99-Y112 PolarHBondContact O-N 3.21Å; D101-Y112 HydrophobicContact CB-CE2 4.48Å; D101-Y112 WeakPolarHBondContact OD2-CE2 3.14Å; D101-Y112 VanDerWaalsContact OD2-CZ 3.31Å; D101-Y112 PolarHBondContact OD2-OH 3.26Å; R110-Y112 HydrophobicContact CB-CE2 4.08Å; R110-Y112 VanDerWaalsContact CD-CZ 3.46Å; R110-Y112 VanDerWaalsContact CD-OH 3.3Å; R110-Y112 WeakPolarHBondContact CD-OH 3.17Å; R110-Y112 HydrophobicContact CG-CD2 4.4Å; R110-Y112 HydrophobicContact CG-CE1 4.06Å; R110-Y112 HydrophobicContact CG-CE2 3.75Å
113D98.6Very high98Very high23 Ų2363 Ų6312%0.12333%0.328CS..EExtended strand (participates in β ladder)trans-151.3116.7160.3-168.9-16.7000107.4L125D113-L125 HydrophobicContact CB-CB 3.99Å; D113-L125 HydrophobicContact CB-CD2 4.2Å; D113-L125 WeakPolarHBondContact O-CB 2.99Å; D113-L125 PolarHBondContact O-N 2.88Å
114Q98.7Very high98.1Very high81 Ų8164.1 Ų64.138%0.37934%0.338SS..EExtended strand (participates in β ladder)trans-150.1137.9-175.455.6-176.360.500111.6S96 M97 I123 A124S96-Q114 CarbonylContact C-O 3.6Å; S96-Q114 WeakPolarHBondContact CA-O 3.48Å; M97-Q114 HydrophobicContact CB-CG 4.23Å; M97-Q114 VanDerWaalsContact CE-CD 3.46Å; M97-Q114 HydrophobicContact CE-CG 3.82Å; M97-Q114 PolarHBondContact N-O 2.88Å; M97-Q114 WeakPolarHBondContact O-CG 3.38Å; M97-Q114 PolarHBondContact O-N 3.46Å; Q114-I123 WeakPolarHBondContact CA-O 3.38Å; Q114-A124 HydrophobicContact CB-CB 3.83Å
115D98.8Very high98.2Very high18 Ų1858.6 Ų58.610%0.09630%0.301CS..EExtended strand (participates in β ladder)trans-116.1147.5179.4-67.1-27.1000111.2Q95 S96 Y122 I123Q95-D115 CarbonylContact O-C 3.52Å; Q95-D115 VanDerWaalsContact O-CA 3.27Å; Q95-D115 WeakPolarHBondContact O-CA 3.17Å; S96-D115 WeakPolarHBondContact CB-OD1 3.08Å; S96-D115 PolarHBondContact OG-OD1 3.23Å; D115-Y122 HydrophobicContact CB-CD1 4.42Å; D115-Y122 WeakPolarHBondContact O-CA 3.42Å; D115-Y122 WeakPolarHBondContact O-CB 3.36Å; D115-Y122 PolarHBondContact O-N 2.93Å; D115-I123 HydrophobicContact CB-CG2 4.21Å; D115-I123 PolarHBondContact N-O 3.12Å; D115-I123 PolarHBondContact O-N 2.98Å
116A98.9Very high98.4Very high18 Ų1856.1 Ų56.115%0.14929%0.287CS..EExtended strand (participates in β ladder)trans-127.4148.2172.200000110.9I94 Q95 K120I94-A116 WeakPolarHBondContact CA-O 3.36Å; Q95-A116 HydrophobicContact CB-CB 4.36Å; Q95-A116 PolarHBondContact N-O 3.09Å; Q95-A116 PolarHBondContact O-N 3.05Å; A116-K120 CarbonylContact C-O 3.5Å; A116-K120 WeakPolarHBondContact CA-O 3.45Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.14Å
117Y98.8Very high98.5Very high14 Ų1462 Ų626%0.05531%0.312CS..EExtended strand (participates in β ladder)trans-124.4126.7175.2-174-120.4000110.5L77 A80 Y84 Q86 H92 I93 I94 G119 K120L77-Y117 HydrophobicContact CD2-CE2 4.35Å; A80-Y117 HydrophobicContact CB-CD1 4.48Å; A80-Y117 HydrophobicContact CB-CD2 4.06Å; A80-Y117 HydrophobicContact CB-CE1 4.03Å; A80-Y117 HydrophobicContact CB-CE2 3.59Å; A80-Y117 HydrophobicContact CB-CG 4.47Å; Y84-Y117 AromaticContact CD2-CD1 3.67Å; Y84-Y117 HydrophobicContact CD2-CD1 3.67Å; Y84-Y117 AromaticContact CD2-CE1 3.43Å; Y84-Y117 HydrophobicContact CD2-CE1 3.43Å; Y84-Y117 VanDerWaalsContact CD2-CE1 3.43Å; Y84-Y117 AromaticContact CE2-CD1 3.35Å; Y84-Y117 HydrophobicContact CE2-CD1 3.35Å; Y84-Y117 AromaticContact CE2-CE1 3.66Å; Y84-Y117 HydrophobicContact CE2-CE1 3.66Å; Y84-Y117 HydrophobicContact CE2-CG 4.27Å; Y84-Y117 HydrophobicContact CG-CE1 4.27Å; Q86-Y117 PolarHBondContact OE1-OH 2.05Å; H92-Y117 HydrophobicContact CB-CE2 3.94Å; H92-Y117 VanDerWaalsContact CG-OH 3.25Å; H92-Y117 AromaticContact ND1-CZ 3.88Å; H92-Y117 PolarHBondContact ND1-OH 2.93Å; I93-Y117 WeakPolarHBondContact O-CA 3.3Å; I93-Y117 VanDerWaalsContact O-CD2 3.29Å; I93-Y117 WeakPolarHBondContact O-CD2 3.42Å; I94-Y117 HydrophobicContact CG1-CD2 3.64Å; I94-Y117 HydrophobicContact CG1-CE2 4.11Å; Y117-G119 PolarHBondContact O-N 3.02Å; Y117-G119 VanDerWaalsContact O-N 3.17Å; Y117-K120 PolarHBondContact N-O 2.89Å; Y117-K120 PolarHBondContact O-N 3.3Å
118D98.4Very high98.5Very high65 Ų6557.7 Ų57.735%0.34830%0.302SS..THydrogen-bonded Turntrans48.740-175.8-66.8-21.7000113.4H92 I93 K120H92-D118 WeakPolarHBondContact CA-OD1 3.22Å; H92-D118 WeakPolarHBondContact CB-OD1 3.46Å; H92-D118 IonicContact CE1-OD2 3.64Å; H92-D118 IonicContact CG-OD1 2.72Å; H92-D118 IonicContact CG-OD2 3.72Å; H92-D118 IonicContact ND1-OD1 3.41Å; H92-D118 IonicContact ND1-OD2 2.72Å; H92-D118 PolarHBondContact ND1-OD2 2.92Å; I93-D118 PolarHBondContact N-OD1 3.15Å; I93-D118 PolarHBondContact O-N 3.5Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.41Å
119G97.8Very high98.5Very high58 Ų5855.7 Ų55.760%0.59829%0.291SS*.THydrogen-bonded Turntrans78.58.7177.500000115.3Y117Y117-G119 PolarHBondContact O-N 3.02Å; Y117-G119 VanDerWaalsContact O-N 3.17Å
120K98.6Very high98.5Very high162 Ų16253.4 Ų53.470%0.70429%0.285SS*.EExtended strand (participates in β ladder)trans-114.8144.5174.9-62.5-179.2-178.3178.30110.6A116 Y117 D118 Y122A116-K120 CarbonylContact C-O 3.5Å; A116-K120 WeakPolarHBondContact CA-O 3.45Å; A116-K120 VanDerWaalsContact CB-O 3.24Å; A116-K120 WeakPolarHBondContact CB-O 3.14Å; Y117-K120 PolarHBondContact N-O 2.89Å; Y117-K120 PolarHBondContact O-N 3.3Å; D118-K120 VanDerWaalsContact C-N 3.33Å; D118-K120 PolarHBondContact O-N 3.41Å; K120-Y122 PolarHBondContact O-N 3.03Å
121D98.8Very high98.5Very high132 Ų13250.7 Ų50.771%0.70628%0.281SS*.EExtended strand (participates in β ladder)trans-52135.9174.1-64.5-18.2000110.5A135D121-A135 HydrophobicContact CB-CB 4.45Å; D121-A135 WeakPolarHBondContact O-CB 3.32Å
122Y98.8Very high98.6Very high23 Ų2351.1 Ų51.19%0.0928%0.281CS..EExtended strand (participates in β ladder)trans-113.1-63.3179.5-178.9-111.1000110.3Y83 Y84 D115 K120 A135 A138 A139 T142Y83-Y122 WeakPolarHBondContact CD2-OH 3.47Å; Y84-Y122 HydrophobicContact CE2-CD2 4.48Å; Y84-Y122 HydrophobicContact CE2-CE2 4.11Å; Y84-Y122 VanDerWaalsContact OH-CD2 3.23Å; Y84-Y122 WeakPolarHBondContact OH-CD2 3.2Å; Y84-Y122 VanDerWaalsContact OH-CE2 3.32Å; Y84-Y122 WeakPolarHBondContact OH-CE2 3.37Å; D115-Y122 HydrophobicContact CB-CD1 4.42Å; D115-Y122 WeakPolarHBondContact O-CA 3.42Å; D115-Y122 WeakPolarHBondContact O-CB 3.36Å; D115-Y122 PolarHBondContact O-N 2.93Å; K120-Y122 PolarHBondContact O-N 3.03Å; Y122-A135 WeakPolarHBondContact O-CB 3.35Å; Y122-A135 PolarHBondContact O-N 2.92Å; Y122-A138 HydrophobicContact CE2-CB 4.34Å; Y122-A138 PolarHBondContact OH-O 3.44Å; Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.41Å; Y122-A139 HydrophobicContact CE2-CB 3.71Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.33Å; Y122-T142 HydrophobicContact CE1-CG2 4.28Å; Y122-T142 PolarHBondContact OH-OG1 3.41Å
123I98.8Very high98.6Very high4 Ų453 Ų532%0.02130%0.297CS..EExtended strand (participates in β ladder)trans-149.4143.6178.8-162171.3000109.8Q114 D115 W132 T133 T142 Q143 W146Q114-I123 WeakPolarHBondContact CA-O 3.38Å; D115-I123 HydrophobicContact CB-CG2 4.21Å; D115-I123 PolarHBondContact N-O 3.12Å; D115-I123 PolarHBondContact O-N 2.98Å; I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.22Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.29Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; I123-T133 WeakPolarHBondContact CA-O 3.22Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; I123-Q143 HydrophobicContact CD1-CB 3.89Å; I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CE3 4.49Å; I123-W146 HydrophobicContact CG2-CH2 4.05Å; I123-W146 HydrophobicContact CG2-CZ3 3.73Å
124A98.9Very high98.6Very high29 Ų2953 Ų5324%0.2430%0.3CS..EExtended strand (participates in β ladder)trans-137.1138.7178.200000111.5Q114 W132 T133Q114-A124 HydrophobicContact CB-CB 3.83Å; A124-W132 VanDerWaalsContact C-CE3 3.49Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.26Å; A124-T133 PolarHBondContact N-O 3.42Å; A124-T133 PolarHBondContact O-N 2.84Å
125L98.9Very high98.6Very high14 Ų1452 Ų527%0.07331%0.306CS..EExtended strand (participates in β ladder)trans-70.4126168.8-174.964.8000108.3D113 L129 W132 A152 D155 L159D113-L125 HydrophobicContact CB-CB 3.99Å; D113-L125 HydrophobicContact CB-CD2 4.2Å; D113-L125 WeakPolarHBondContact O-CB 2.99Å; D113-L125 PolarHBondContact O-N 2.88Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 3.94Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.33Å; L125-W132 HydrophobicContact CD1-CH2 3.98Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.43Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; L125-A152 HydrophobicContact CD1-CB 3.82Å; L125-D155 HydrophobicContact CD2-CB 4.04Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å
126N98.8Very high98.5Very high45 Ų4553.8 Ų53.824%0.24132%0.316CS..  trans-70.1162.6179.5-68.2-32.8000111D128 L129 S131 T133N126-D128 PolarHBondContact O-N 2.83Å; N126-L129 PolarHBondContact O-N 2.9Å; N126-S131 WeakPolarHBondContact CB-O 3.28Å; N126-S131 WeakPolarHBondContact CB-OG 3.42Å; N126-S131 PolarHBondContact N-O 2.88Å; N126-S131 PolarHBondContact ND2-O 3.34Å; N126-S131 PolarHBondContact ND2-OG 3.33Å; N126-T133 WeakPolarHBondContact OD1-CB 3.34Å; N126-T133 PolarHBondContact OD1-OG1 2.78Å
127E98.1Very high98.5Very high134 Ų13458.2 Ų58.263%0.62634%0.341SS*.THydrogen-bonded Turntrans-58.2-21.4-179.4-67.2-179.5-159.900113.9R110 L129R110-E127 VanDerWaalsContact CZ-CG 3.41Å; R110-E127 IonicContact CZ-OE1 3.36Å; R110-E127 IonicContact NH1-OE1 3.52Å; R110-E127 PolarHBondContact NH1-OE1 2.93Å; R110-E127 IonicContact NH1-OE2 3.56Å; R110-E127 IonicContact NH2-OE1 3.7Å; R110-E127 PolarHBondContact NH2-OE1 2.88Å; E127-L129 PolarHBondContact O-N 2.86Å
128D98.1Very high98.5Very high82 Ų8257.7 Ų57.744%0.43934%0.34SS..THydrogen-bonded Turntrans-72.5-8.3175.26822.1000114N126 S130 S131N126-D128 PolarHBondContact O-N 2.83Å; D128-S130 PolarHBondContact O-N 2.88Å; D128-S130 WeakPolarHBondContact OD1-CA 3.12Å; D128-S130 PolarHBondContact OD1-N 3.07Å; D128-S130 PolarHBondContact OD1-OG 3.43Å; D128-S130 PolarHBondContact OD2-OG 2.85Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 2.88Å; D128-S131 PolarHBondContact OD1-OG 3.46Å; D128-S131 PolarHBondContact OD2-OG 3.03Å
129L98.4Very high98.5Very high9 Ų954.6 Ų54.65%0.04732%0.323CS..SBendtrans52.733.5-176.6-51.5-178000113.4L108 L125 N126 E127 R156 L159 E160L108-L129 HydrophobicContact CD2-CD1 4.18Å; L125-L129 HydrophobicContact CD2-CB 4.46Å; L125-L129 HydrophobicContact CD2-CD2 3.76Å; L125-L129 HydrophobicContact CG-CD2 4.26Å; N126-L129 PolarHBondContact O-N 2.9Å; E127-L129 PolarHBondContact O-N 2.86Å; L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CG 4.32Å; L129-L159 HydrophobicContact CD1-CB 4.5Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; L129-E160 HydrophobicContact CD1-CG 4.28Å
130S98.1Very high98.5Very high73 Ų7355.3 Ų55.351%0.5131%0.311SS..SBendtrans-144.4-21.7-175.768.70000114D128D128-S130 PolarHBondContact O-N 2.88Å; D128-S130 WeakPolarHBondContact OD1-CA 3.12Å; D128-S130 PolarHBondContact OD1-N 3.07Å; D128-S130 PolarHBondContact OD1-OG 3.43Å; D128-S130 PolarHBondContact OD2-OG 2.85Å
131S98.3Very high98.5Very high39 Ų3950.5 Ų50.527%0.27329%0.292SS..  trans-125.4161.7-179.3700000112.2N126 D128N126-S131 WeakPolarHBondContact CB-O 3.28Å; N126-S131 WeakPolarHBondContact CB-OG 3.42Å; N126-S131 PolarHBondContact N-O 2.88Å; N126-S131 PolarHBondContact ND2-O 3.34Å; N126-S131 PolarHBondContact ND2-OG 3.33Å; D128-S131 VanDerWaalsContact CG-OG 3.29Å; D128-S131 PolarHBondContact OD1-N 2.88Å; D128-S131 PolarHBondContact OD1-OG 3.46Å; D128-S131 PolarHBondContact OD2-OG 3.03Å
132W98.8Very high98.5Very high12 Ų1245 Ų455%0.04526%0.263CS..EExtended strand (participates in β ladder)trans-118.8145.3-175.8-6192.6000111.7I123 A124 L125 Q143 W146 V151 A152 D155I123-W132 HydrophobicContact CD1-CB 4.23Å; I123-W132 HydrophobicContact CD1-CD2 4.39Å; I123-W132 HydrophobicContact CD1-CE3 4.22Å; I123-W132 HydrophobicContact CD1-CG 4.41Å; I123-W132 HydrophobicContact CG1-CB 4.29Å; I123-W132 HydrophobicContact CG1-CE3 4.02Å; A124-W132 VanDerWaalsContact C-CE3 3.49Å; A124-W132 CarbonylContact O-C 3.57Å; A124-W132 WeakPolarHBondContact O-CA 3.26Å; L125-W132 HydrophobicContact CB-CE3 3.99Å; L125-W132 HydrophobicContact CB-CH2 3.94Å; L125-W132 HydrophobicContact CB-CZ3 3.56Å; L125-W132 HydrophobicContact CD1-CD2 4.22Å; L125-W132 HydrophobicContact CD1-CE3 4.33Å; L125-W132 HydrophobicContact CD1-CH2 3.98Å; L125-W132 HydrophobicContact CD1-CZ2 3.86Å; L125-W132 HydrophobicContact CD1-CZ3 4.2Å; L125-W132 HydrophobicContact CG-CH2 4.43Å; L125-W132 HydrophobicContact CG-CZ3 4.44Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 2.98Å; W132-W146 AromaticContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CZ3 4.38Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.78Å; W132-W146 HydrophobicContact CE3-CE3 3.78Å; W132-W146 AromaticContact CE3-CZ3 3.81Å; W132-W146 HydrophobicContact CE3-CZ3 3.81Å; W132-W146 AromaticContact CH2-CE3 3.39Å; W132-W146 HydrophobicContact CH2-CE3 3.39Å; W132-W146 HydrophobicContact CH2-CH2 4.44Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.38Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CH2 4.47Å; W132-W146 AromaticContact CZ3-CZ3 3.26Å; W132-W146 HydrophobicContact CZ3-CZ3 3.26Å; W132-V151 HydrophobicContact CZ2-CB 4.38Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W132-A152 HydrophobicContact CZ2-CB 4.13Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.38Å
133T98.8Very high98.5Very high79 Ų7945.8 Ų45.849%0.48527%0.268SS..EExtended strand (participates in β ladder)trans-106.4115.7164.7-670000109.1I123 A124 N126I123-T133 WeakPolarHBondContact CA-O 3.22Å; A124-T133 PolarHBondContact N-O 3.42Å; A124-T133 PolarHBondContact O-N 2.84Å; N126-T133 WeakPolarHBondContact OD1-CB 3.34Å; N126-T133 PolarHBondContact OD1-OG1 2.78Å
134A98.7Very high98.5Very high21 Ų2153.1 Ų53.117%0.17430%0.295CS..EExtended strand (participates in β ladder)trans-96.4131.3175.500000110.7A139 Q140 Q143A134-A139 HydrophobicContact CB-CB 3.75Å; A134-Q140 HydrophobicContact CB-CG 3.91Å; A134-Q143 HydrophobicContact CB-CB 4.42Å
135A98.5Very high98.5Very high62 Ų6257.2 Ų57.251%0.51231%0.308SS..SBendtrans-72.9-31.4-176.100000113.4D121 Y122D121-A135 HydrophobicContact CB-CB 4.45Å; D121-A135 WeakPolarHBondContact O-CB 3.32Å; Y122-A135 WeakPolarHBondContact O-CB 3.35Å; Y122-A135 PolarHBondContact O-N 2.92Å
136D98.3Very high98.5Very high55 Ų5559.4 Ų59.429%0.29432%0.315SS..SBendtrans-152.7-174.7-178.668.125000113.5Y84 A138 A139 Q140Y84-D136 VanDerWaalsContact CE1-OD2 3.3Å; Y84-D136 WeakPolarHBondContact CE1-OD2 3.42Å; Y84-D136 PolarHBondContact OH-OD1 3.46Å; Y84-D136 PolarHBondContact OH-OD2 3.27Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.02Å; D136-A138 WeakPolarHBondContact OD1-CA 3.41Å; D136-A138 WeakPolarHBondContact OD1-CB 3.46Å; D136-A138 PolarHBondContact OD1-N 2.94Å; D136-A139 PolarHBondContact O-N 2.94Å; D136-A139 PolarHBondContact OD1-N 2.78Å; D136-Q140 WeakPolarHBondContact O-CG 3.4Å; D136-Q140 PolarHBondContact O-N 2.82Å
137T98.3Very high98.5Very high110 Ų11062 Ų6268%0.67533%0.325SS*.Hα-helixtrans-65.4-27.3-179.251.60000113.9
138A98.1Very high98.5Very high4 Ų460 Ų603%0.03333%0.332CS..Hα-helixtrans-72.2-46.1175.300000109.8Y83 Y84 Y122 D136 Q140 I141Y83-A138 HydrophobicContact CD2-CB 4.38Å; Y84-A138 HydrophobicContact CD1-CB 4.18Å; Y84-A138 HydrophobicContact CD2-CB 4.47Å; Y84-A138 HydrophobicContact CE1-CB 3.61Å; Y84-A138 HydrophobicContact CE2-CB 3.93Å; Y84-A138 VanDerWaalsContact CZ-CB 3.47Å; Y122-A138 HydrophobicContact CE2-CB 4.34Å; Y122-A138 PolarHBondContact OH-O 3.44Å; D136-A138 VanDerWaalsContact C-N 3.28Å; D136-A138 PolarHBondContact O-N 3.02Å; D136-A138 WeakPolarHBondContact OD1-CA 3.41Å; D136-A138 WeakPolarHBondContact OD1-CB 3.46Å; D136-A138 PolarHBondContact OD1-N 2.94Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.13Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.27Å; A138-I141 PolarHBondContact O-N 3.38Å
139A98.5Very high98.5Very high0 Ų058.8 Ų58.80%033%0.333CS..Hα-helixtrans-60.7-35.1174.400000113.1Y122 A134 D136 I141 T142 Q143Y122-A139 HydrophobicContact CD2-CB 3.8Å; Y122-A139 HydrophobicContact CE1-CB 4.41Å; Y122-A139 HydrophobicContact CE2-CB 3.71Å; Y122-A139 HydrophobicContact CG-CB 4.23Å; Y122-A139 WeakPolarHBondContact O-CB 3.33Å; A134-A139 HydrophobicContact CB-CB 3.75Å; D136-A139 PolarHBondContact O-N 2.94Å; D136-A139 PolarHBondContact OD1-N 2.78Å; A139-I141 PolarHBondContact O-N 3.47Å; A139-T142 CarbonylContact O-C 3.6Å; A139-T142 WeakPolarHBondContact O-CA 3.26Å; A139-T142 WeakPolarHBondContact O-CB 3.31Å; A139-T142 PolarHBondContact O-N 2.95Å; A139-Q143 PolarHBondContact O-N 3.06Å
140Q98.7Very high98.5Very high73 Ų7365.8 Ų65.834%0.34136%0.359SS..Hα-helixtrans-59.9-27.6173.6-74.817310.400113A134 D136 A138 R144A134-Q140 HydrophobicContact CB-CG 3.91Å; D136-Q140 WeakPolarHBondContact O-CG 3.4Å; D136-Q140 PolarHBondContact O-N 2.82Å; A138-Q140 VanDerWaalsContact C-N 3.28Å; A138-Q140 PolarHBondContact O-N 3.13Å; Q140-R144 WeakPolarHBondContact O-CG 3.48Å; Q140-R144 PolarHBondContact O-N 2.93Å; Q140-R144 VanDerWaalsContact O-N 3.13Å
141I98.6Very high98.5Very high61 Ų6163.5 Ų63.531%0.31334%0.342SS..Hα-helixtrans-68.6-42.5173.7-56.7170000109.9Y83 A138 A139 K145Y83-I141 HydrophobicContact CD1-CD1 4.16Å; Y83-I141 HydrophobicContact CE1-CD1 4.31Å; Y83-I141 HydrophobicContact CE1-CG2 3.95Å; Y83-I141 HydrophobicContact CE2-CB 4.1Å; Y83-I141 HydrophobicContact CE2-CG2 4.13Å; Y83-I141 HydrophobicContact CG-CD1 4.33Å; Y83-I141 WeakPolarHBondContact OH-CG2 3.32Å; A138-I141 VanDerWaalsContact O-CB 3.3Å; A138-I141 WeakPolarHBondContact O-CB 3.27Å; A138-I141 PolarHBondContact O-N 3.38Å; A139-I141 PolarHBondContact O-N 3.47Å; I141-K145 WeakPolarHBondContact O-CG 3.22Å; I141-K145 PolarHBondContact O-N 2.87Å
142T98.5Very high98.5Very high16 Ų1662 Ų6210%0.09833%0.332CS..Hα-helixtrans-63.4-46.9173.4-68.50000111Y122 I123 A139 R144 K145 W146Y122-T142 HydrophobicContact CE1-CG2 4.28Å; Y122-T142 PolarHBondContact OH-OG1 3.41Å; I123-T142 HydrophobicContact CD1-CG2 4.1Å; A139-T142 CarbonylContact O-C 3.6Å; A139-T142 WeakPolarHBondContact O-CA 3.26Å; A139-T142 WeakPolarHBondContact O-CB 3.31Å; A139-T142 PolarHBondContact O-N 2.95Å; T142-R144 PolarHBondContact O-N 3.49Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 3.41Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.19Å; T142-W146 HydrophobicContact CG2-CG 4.06Å; T142-W146 HydrophobicContact CG2-CH2 4.42Å; T142-W146 HydrophobicContact CG2-CZ2 3.94Å; T142-W146 PolarHBondContact O-N 2.89Å
143Q98.7Very high98.5Very high40 Ų4066.6 Ų66.619%0.18735%0.354CS..Hα-helixtrans-50.9-52.3177.7177.117512.200111.9I123 W132 A134 A139 K145 W146 E147I123-Q143 HydrophobicContact CD1-CB 3.89Å; W132-Q143 HydrophobicContact CB-CG 4.12Å; W132-Q143 PolarHBondContact O-NE2 2.98Å; A134-Q143 HydrophobicContact CB-CB 4.42Å; A139-Q143 PolarHBondContact O-N 3.06Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.17Å; Q143-W146 PolarHBondContact O-N 3.12Å; Q143-W146 VanDerWaalsContact O-N 3.12Å; Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.46Å; Q143-E147 PolarHBondContact NE2-OE1 3.36Å; Q143-E147 WeakPolarHBondContact O-CB 3.42Å; Q143-E147 WeakPolarHBondContact O-CG 3.45Å; Q143-E147 PolarHBondContact O-N 3.4Å
144R98.8Very high98.5Very high157 Ų15768.9 Ų68.959%0.59236%0.359SS*.Hα-helixtrans-59.5-37.2179.3-69171.6-166150.88.2112.8Q140 T142 A148Q140-R144 WeakPolarHBondContact O-CG 3.48Å; Q140-R144 PolarHBondContact O-N 2.93Å; Q140-R144 VanDerWaalsContact O-N 3.13Å; T142-R144 PolarHBondContact O-N 3.49Å; R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 3.23Å; R144-A148 VanDerWaalsContact O-N 3.09Å
145K98.3Very high98.4Very high116 Ų11669.3 Ų69.350%0.50436%0.359SS..Hα-helixtrans-67.8-43.8176.6-71.5176.2174.2-175.90111.1Y83 I141 T142 Q143 A148 A149Y83-K145 PolarHBondContact OH-NZ 3.2Å; I141-K145 WeakPolarHBondContact O-CG 3.22Å; I141-K145 PolarHBondContact O-N 2.87Å; T142-K145 WeakPolarHBondContact O-CB 3.5Å; T142-K145 PolarHBondContact O-N 3.41Å; Q143-K145 VanDerWaalsContact C-N 3.27Å; Q143-K145 PolarHBondContact O-N 3.17Å; K145-A148 PolarHBondContact O-N 3.1Å; K145-A149 WeakPolarHBondContact O-CB 3.33Å; K145-A149 PolarHBondContact O-N 2.95Å
146W98.5Very high98.4Very high59 Ų5971.3 Ų71.322%0.22335%0.353CS..Hα-helixtrans-69.6-38.1-179.2-75.98.1000112.5I123 W132 T142 Q143 A149 R150 V151I123-W146 HydrophobicContact CD1-CE3 4.08Å; I123-W146 HydrophobicContact CD1-CZ3 4.33Å; I123-W146 HydrophobicContact CG2-CE3 4.49Å; I123-W146 HydrophobicContact CG2-CH2 4.05Å; I123-W146 HydrophobicContact CG2-CZ3 3.73Å; W132-W146 AromaticContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CE3 3.87Å; W132-W146 HydrophobicContact CD2-CZ3 4.38Å; W132-W146 AromaticContact CE2-CE3 3.69Å; W132-W146 AromaticContact CE3-CE3 3.78Å; W132-W146 HydrophobicContact CE3-CE3 3.78Å; W132-W146 AromaticContact CE3-CZ3 3.81Å; W132-W146 HydrophobicContact CE3-CZ3 3.81Å; W132-W146 AromaticContact CH2-CE3 3.39Å; W132-W146 HydrophobicContact CH2-CE3 3.39Å; W132-W146 HydrophobicContact CH2-CH2 4.44Å; W132-W146 AromaticContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CH2-CZ3 3.33Å; W132-W146 HydrophobicContact CZ2-CD2 4.38Å; W132-W146 AromaticContact CZ2-CE3 3.46Å; W132-W146 HydrophobicContact CZ2-CE3 3.46Å; W132-W146 VanDerWaalsContact CZ2-CE3 3.46Å; W132-W146 AromaticContact CZ2-CZ3 3.94Å; W132-W146 HydrophobicContact CZ2-CZ3 3.94Å; W132-W146 AromaticContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CE3 3.56Å; W132-W146 HydrophobicContact CZ3-CH2 4.47Å; W132-W146 AromaticContact CZ3-CZ3 3.26Å; W132-W146 HydrophobicContact CZ3-CZ3 3.26Å; T142-W146 HydrophobicContact CG2-CD2 3.7Å; T142-W146 HydrophobicContact CG2-CE3 4.19Å; T142-W146 HydrophobicContact CG2-CG 4.06Å; T142-W146 HydrophobicContact CG2-CH2 4.42Å; T142-W146 HydrophobicContact CG2-CZ2 3.94Å; T142-W146 PolarHBondContact O-N 2.89Å; Q143-W146 PolarHBondContact O-N 3.12Å; Q143-W146 VanDerWaalsContact O-N 3.12Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.42Å; W146-R150 PolarHBondContact O-N 2.89Å; W146-V151 HydrophobicContact CB-CB 3.93Å; W146-V151 HydrophobicContact CB-CG2 3.9Å; W146-V151 HydrophobicContact CD2-CB 4.44Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.47Å; W146-V151 HydrophobicContact CG-CB 4.05Å; W146-V151 HydrophobicContact CG-CG1 4.3Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.25Å
147E98.6Very high98.5Very high99 Ų9971.9 Ų71.946%0.46337%0.365SS..Hα-helixtrans-62.3-47.9171.3-72.9170174.200111.3Q143 A149 R150Q143-E147 HydrophobicContact CG-CG 4.28Å; Q143-E147 VanDerWaalsContact CG-OE1 3.26Å; Q143-E147 WeakPolarHBondContact CG-OE1 3.46Å; Q143-E147 PolarHBondContact NE2-OE1 3.36Å; Q143-E147 WeakPolarHBondContact O-CB 3.42Å; Q143-E147 WeakPolarHBondContact O-CG 3.45Å; Q143-E147 PolarHBondContact O-N 3.4Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.06Å; E147-R150 PolarHBondContact O-N 3.4Å; E147-R150 VanDerWaalsContact O-N 3.12Å
148A98.5Very high98.5Very high92 Ų9269.7 Ų69.776%0.7635%0.345SS*.Hα-helixtrans-62.2-33.5177.800000112.9R144 K145R144-A148 WeakPolarHBondContact O-CB 3.41Å; R144-A148 PolarHBondContact O-N 3.23Å; R144-A148 VanDerWaalsContact O-N 3.09Å; K145-A148 PolarHBondContact O-N 3.1Å
149A98.3Very high98.5Very high57 Ų5769.6 Ų69.647%0.47134%0.344SS..THydrogen-bonded Turntrans-91.11.7177.900000114K145 W146 E147 V151K145-A149 WeakPolarHBondContact O-CB 3.33Å; K145-A149 PolarHBondContact O-N 2.95Å; W146-A149 CarbonylContact O-C 3.59Å; W146-A149 PolarHBondContact O-N 3.42Å; E147-A149 VanDerWaalsContact C-N 3.26Å; E147-A149 PolarHBondContact O-N 3.06Å; A149-V151 VanDerWaalsContact C-N 3.27Å; A149-V151 HydrophobicContact CB-CG2 4.01Å; A149-V151 PolarHBondContact O-N 3.18Å
150R98.3Very high98.5Very high156 Ų15674 Ų7459%0.58936%0.364SS*.THydrogen-bonded Turntrans51.942.2-177.9-61.4175173.6-115.63.2113.4W146 E147 A152 E153W146-R150 PolarHBondContact O-N 2.89Å; E147-R150 PolarHBondContact O-N 3.4Å; E147-R150 VanDerWaalsContact O-N 3.12Å; R150-A152 VanDerWaalsContact C-N 3.31Å; R150-A152 PolarHBondContact O-N 3.24Å; R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.47Å; R150-E153 IonicContact CZ-OE1 3.58Å; R150-E153 IonicContact NE-OE1 2.92Å; R150-E153 IonicContact NH1-OE1 2.7Å; R150-E153 PolarHBondContact NH1-OE1 2.9Å; R150-E153 IonicContact NH1-OE2 2.73Å; R150-E153 PolarHBondContact O-N 3.01Å
151V98.6Very high98.5Very high25 Ų2571.4 Ų71.415%0.15236%0.357CS..Hα-helixtrans-60.9-40.5-177.1176.30000111.4W132 W146 A149 E153 Q154 D155W132-V151 HydrophobicContact CZ2-CB 4.38Å; W132-V151 HydrophobicContact CZ2-CG1 4.09Å; W146-V151 HydrophobicContact CB-CB 3.93Å; W146-V151 HydrophobicContact CB-CG2 3.9Å; W146-V151 HydrophobicContact CD2-CB 4.44Å; W146-V151 HydrophobicContact CD2-CG1 4.2Å; W146-V151 HydrophobicContact CE3-CG1 4.47Å; W146-V151 HydrophobicContact CG-CB 4.05Å; W146-V151 HydrophobicContact CG-CG1 4.3Å; W146-V151 HydrophobicContact CG-CG2 3.85Å; W146-V151 PolarHBondContact O-N 3.25Å; A149-V151 VanDerWaalsContact C-N 3.27Å; A149-V151 HydrophobicContact CB-CG2 4.01Å; A149-V151 PolarHBondContact O-N 3.18Å; V151-E153 PolarHBondContact O-N 2.66Å; V151-E153 VanDerWaalsContact O-N 3.13Å; V151-Q154 WeakPolarHBondContact O-CA 3.22Å; V151-Q154 WeakPolarHBondContact O-CB 3.42Å; V151-Q154 PolarHBondContact O-N 2.86Å; V151-D155 WeakPolarHBondContact CG1-OD2 3.21Å; V151-D155 PolarHBondContact O-N 3.14Å
152A98.6Very high98.5Very high8 Ų873 Ų737%0.06637%0.366CS..Hα-helixtrans-57.3-32.117800000113.8L125 W132 R150 Q154 R156L125-A152 HydrophobicContact CD1-CB 3.82Å; W132-A152 HydrophobicContact CZ2-CB 4.13Å; R150-A152 VanDerWaalsContact C-N 3.31Å; R150-A152 PolarHBondContact O-N 3.24Å; A152-Q154 VanDerWaalsContact C-N 3.31Å; A152-Q154 PolarHBondContact O-N 2.79Å; A152-R156 WeakPolarHBondContact O-CB 3.4Å; A152-R156 PolarHBondContact O-N 3Å
153E98.4Very high98.5Very high108 Ų10872.3 Ų72.351%0.50536%0.362SS..Hα-helixtrans-67.5-34.2176.6-64.3175.5-163.500111.5R150 V151 A157R150-E153 HydrophobicContact CB-CG 4.26Å; R150-E153 WeakPolarHBondContact CD-OE1 3.47Å; R150-E153 IonicContact CZ-OE1 3.58Å; R150-E153 IonicContact NE-OE1 2.92Å; R150-E153 IonicContact NH1-OE1 2.7Å; R150-E153 PolarHBondContact NH1-OE1 2.9Å; R150-E153 IonicContact NH1-OE2 2.73Å; R150-E153 PolarHBondContact O-N 3.01Å; V151-E153 PolarHBondContact O-N 2.66Å; V151-E153 VanDerWaalsContact O-N 3.13Å; E153-A157 WeakPolarHBondContact O-CB 3.3Å; E153-A157 PolarHBondContact O-N 3.45Å; E153-A157 VanDerWaalsContact O-N 3.11Å
154Q97.9Very high98.5Very high127 Ų12770.7 Ų70.759%0.59336%0.355SS*.Hα-helixtrans-72.8-45.9177.4-57.8176.834.600110.7V151 A152 A157 Y158V151-Q154 WeakPolarHBondContact O-CA 3.22Å; V151-Q154 WeakPolarHBondContact O-CB 3.42Å; V151-Q154 PolarHBondContact O-N 2.86Å; A152-Q154 VanDerWaalsContact C-N 3.31Å; A152-Q154 PolarHBondContact O-N 2.79Å; Q154-A157 PolarHBondContact O-N 2.97Å; Q154-Y158 PolarHBondContact O-N 2.89Å
155D98.3Very high98.4Very high30 Ų3068.9 Ų68.916%0.1635%0.353CS..Hα-helixtrans-64.3-43.7179-57.3-27.5000110.4L125 W132 V151 A157 Y158 L159L125-D155 HydrophobicContact CD2-CB 4.04Å; W132-D155 WeakPolarHBondContact CH2-OD2 3.38Å; V151-D155 WeakPolarHBondContact CG1-OD2 3.21Å; V151-D155 PolarHBondContact O-N 3.14Å; D155-A157 PolarHBondContact O-N 3.45Å; D155-Y158 PolarHBondContact O-N 2.7Å; D155-L159 WeakPolarHBondContact O-CB 3.28Å; D155-L159 WeakPolarHBondContact O-CG 3.23Å; D155-L159 PolarHBondContact O-N 3.27Å
156R98.6Very high98.4Very high105 Ų10564.8 Ų64.840%0.39634%0.339SS..Hα-helixtrans-56.2-48.1173.1-178.8-178.8173.4155.815.4112L129 A152 Y158 L159 E160L129-R156 HydrophobicContact CB-CB 4.04Å; L129-R156 HydrophobicContact CB-CG 3.95Å; L129-R156 HydrophobicContact CD1-CG 4.32Å; A152-R156 WeakPolarHBondContact O-CB 3.4Å; A152-R156 PolarHBondContact O-N 3Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.24Å; R156-L159 PolarHBondContact O-N 2.92Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 WeakPolarHBondContact CG-OE2 3.35Å; R156-E160 IonicContact CZ-OE1 3.89Å; R156-E160 IonicContact CZ-OE2 3.64Å; R156-E160 VanDerWaalsContact NE-CD 3.28Å; R156-E160 IonicContact NE-OE1 3.6Å; R156-E160 PolarHBondContact NE-OE1 3.17Å; R156-E160 VanDerWaalsContact NE-OE1 3.08Å; R156-E160 IonicContact NE-OE2 3.42Å; R156-E160 PolarHBondContact NE-OE2 3.41Å; R156-E160 IonicContact NH2-OE1 3.74Å; R156-E160 PolarHBondContact NH2-OE1 2.72Å; R156-E160 IonicContact NH2-OE2 3.67Å; R156-E160 WeakPolarHBondContact O-CB 3.49Å; R156-E160 PolarHBondContact O-N 3.36Å
157A98.6Very high98.5Very high66 Ų6662 Ų6255%0.54533%0.329SS..Hα-helixtrans-61-37.5179.600000112.2E153 Q154 D155 G161E153-A157 WeakPolarHBondContact O-CB 3.3Å; E153-A157 PolarHBondContact O-N 3.45Å; E153-A157 VanDerWaalsContact O-N 3.11Å; Q154-A157 PolarHBondContact O-N 2.97Å; D155-A157 PolarHBondContact O-N 3.45Å; A157-G161 PolarHBondContact O-N 3.24Å
158Y98.5Very high98.5Very high64 Ų6462.9 Ų62.925%0.25133%0.328SS..Hα-helixtrans-67.5-48.7173.1171-98.1000112.2Y98 Q154 D155 R156 G161 L162 C163Y98-Y158 AromaticContact CD2-CE1 3.81Å; Y98-Y158 HydrophobicContact CD2-CE1 3.81Å; Y98-Y158 AromaticContact CE2-CE1 3.69Å; Y98-Y158 HydrophobicContact CE2-CE1 3.69Å; Y98-Y158 AromaticContact CE2-CZ 3.96Å; Q154-Y158 PolarHBondContact O-N 2.89Å; D155-Y158 PolarHBondContact O-N 2.7Å; R156-Y158 VanDerWaalsContact C-N 3.27Å; R156-Y158 PolarHBondContact O-N 3.24Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.77Å; Y158-L162 HydrophobicContact CD2-CB 3.88Å; Y158-L162 HydrophobicContact CD2-CD1 4.35Å; Y158-L162 HydrophobicContact CE2-CB 4.05Å; Y158-L162 PolarHBondContact O-N 3.3Å; Y158-L162 VanDerWaalsContact O-N 3.13Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 WeakPolarHBondContact O-CB 3.12Å; Y158-C163 PolarHBondContact O-N 3.46Å
159L98.8Very high98.4Very high2 Ų264.5 Ų64.51%0.0131%0.314CS..Iπ-helixtrans-67.5-40.4-174.6-70170.8000112.5G99 L125 L129 D155 R156 V164G99-L159 WeakPolarHBondContact O-CD2 3.45Å; L125-L159 HydrophobicContact CD2-CD1 3.94Å; L129-L159 HydrophobicContact CD1-CB 4.5Å; L129-L159 HydrophobicContact CD2-CD1 3.96Å; D155-L159 WeakPolarHBondContact O-CB 3.28Å; D155-L159 WeakPolarHBondContact O-CG 3.23Å; D155-L159 PolarHBondContact O-N 3.27Å; R156-L159 PolarHBondContact O-N 2.92Å; L159-V164 WeakPolarHBondContact O-CG2 3.36Å
160E98.4Very high98.5Very high92 Ų9261.9 Ų61.943%0.4329%0.292SS..Iπ-helixtrans-77.7-24.1176.1-69.9-179.1156.200112.9L108 L129 R156L108-E160 HydrophobicContact CD2-CB 4.43Å; L108-E160 HydrophobicContact CD2-CG 3.68Å; L129-E160 HydrophobicContact CD1-CG 4.28Å; R156-E160 HydrophobicContact CG-CG 4.15Å; R156-E160 WeakPolarHBondContact CG-OE2 3.35Å; R156-E160 IonicContact CZ-OE1 3.89Å; R156-E160 IonicContact CZ-OE2 3.64Å; R156-E160 VanDerWaalsContact NE-CD 3.28Å; R156-E160 IonicContact NE-OE1 3.6Å; R156-E160 PolarHBondContact NE-OE1 3.17Å; R156-E160 VanDerWaalsContact NE-OE1 3.08Å; R156-E160 IonicContact NE-OE2 3.42Å; R156-E160 PolarHBondContact NE-OE2 3.41Å; R156-E160 IonicContact NH2-OE1 3.74Å; R156-E160 PolarHBondContact NH2-OE1 2.72Å; R156-E160 IonicContact NH2-OE2 3.67Å; R156-E160 WeakPolarHBondContact O-CB 3.49Å; R156-E160 PolarHBondContact O-N 3.36Å
161G98.3Very high98.5Very high19 Ų1955.2 Ų55.220%0.19627%0.268CS..Iπ-helixtrans-107.6-97.8-176.800000113.1A157 Y158 C163 V164 E165A157-G161 PolarHBondContact O-N 3.24Å; Y158-G161 CarbonylContact O-C 3.58Å; Y158-G161 PolarHBondContact O-N 2.77Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 2.84Å; G161-C163 VanDerWaalsContact O-N 3.15Å; G161-V164 PolarHBondContact O-N 3.27Å; G161-V164 VanDerWaalsContact O-N 3.09Å; G161-E165 WeakPolarHBondContact O-CG 3.32Å; G161-E165 PolarHBondContact O-N 3.48Å
162L98.1Very high98.4Very high96 Ų9659 Ų5950%0.50328%0.284SS..Iπ-helixtrans-56-35.1-170-71.2176.3000113.8Y158 S166Y158-L162 HydrophobicContact CD2-CB 3.88Å; Y158-L162 HydrophobicContact CD2-CD1 4.35Å; Y158-L162 HydrophobicContact CE2-CB 4.05Å; Y158-L162 PolarHBondContact O-N 3.3Å; Y158-L162 VanDerWaalsContact O-N 3.13Å; L162-S166 VanDerWaalsContact O-CB 3.22Å; L162-S166 WeakPolarHBondContact O-CB 3.37Å; L162-S166 PolarHBondContact O-N 2.92Å; L162-S166 PolarHBondContact O-OG 3.02Å; L162-S166 VanDerWaalsContact O-OG 3.12Å
163C98.7Very high98.4Very high0 Ų061.1 Ų61.10%029%0.294CS..Iπ-helixtrans-61.7-51.6177.3-1720000111M4 C100 Y158 G161 S166 L167M4-C163 HydrophobicContact CE-CB 4.19Å; M4-C163 WeakPolarHBondContact CE-O 3.48Å; M4-C163 VanDerWaalsContact CE-SG 3.55Å; C100-C163 HydrophobicContact CB-CB 3.94Å; C100-C163 WeakPolarHBondContact CB-SG 3.44Å; C100-C163 PolarHBondContact N-SG 3.26Å; C100-C163 WeakPolarHBondContact SG-CB 3.41Å; C100-C163 CovalentContact SG-SG 2.05Å; C100-C163 PolarHBondContact SG-SG 3.22Å; Y158-C163 HydrophobicContact CD1-CB 4.24Å; Y158-C163 HydrophobicContact CE1-CB 3.79Å; Y158-C163 WeakPolarHBondContact O-CB 3.12Å; Y158-C163 PolarHBondContact O-N 3.46Å; G161-C163 VanDerWaalsContact C-N 3.26Å; G161-C163 PolarHBondContact O-N 2.84Å; G161-C163 VanDerWaalsContact O-N 3.15Å; C163-S166 PolarHBondContact O-N 2.89Å; C163-L167 WeakPolarHBondContact O-CB 3.26Å; C163-L167 PolarHBondContact O-N 3.18Å
164V98.7Very high98.4Very high7 Ų756.1 Ų56.14%0.04227%0.272CS..Hα-helixtrans-66.5-41.5-179.5171.90000111C100 V102 G106 L108 L159 G161 L167 R168C100-V164 HydrophobicContact CB-CG2 4.32Å; V102-V164 HydrophobicContact CG1-CB 4.45Å; V102-V164 HydrophobicContact CG1-CG1 4.05Å; V102-V164 HydrophobicContact CG1-CG2 3.96Å; G106-V164 WeakPolarHBondContact O-CG1 2.84Å; L108-V164 HydrophobicContact CB-CG2 4.05Å; L108-V164 HydrophobicContact CD1-CG2 3.8Å; L108-V164 HydrophobicContact CG-CG2 4.49Å; L159-V164 WeakPolarHBondContact O-CG2 3.36Å; G161-V164 PolarHBondContact O-N 3.27Å; G161-V164 VanDerWaalsContact O-N 3.09Å; V164-L167 PolarHBondContact O-N 3.42Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 2.9Å
165E98.5Very high98.3Very high119 Ų11955 Ų5556%0.55627%0.265SS*.Hα-helixtrans-61.7-48.7177.6-71.4175.4-177.400111.9G161 R168 R169G161-E165 WeakPolarHBondContact O-CG 3.32Å; G161-E165 PolarHBondContact O-N 3.48Å; E165-R168 PolarHBondContact O-N 3.31Å; E165-R169 PolarHBondContact O-N 2.72Å
166S98.3Very high98.2Very high30 Ų3061.2 Ų61.221%0.2129%0.293CS..Hα-helixtrans-62.1-45.3176-73.40000111.7L162 C163 R168 R169 Y170L162-S166 VanDerWaalsContact O-CB 3.22Å; L162-S166 WeakPolarHBondContact O-CB 3.37Å; L162-S166 PolarHBondContact O-N 2.92Å; L162-S166 PolarHBondContact O-OG 3.02Å; L162-S166 VanDerWaalsContact O-OG 3.12Å; C163-S166 PolarHBondContact O-N 2.89Å; S166-R168 PolarHBondContact O-N 2.91Å; S166-R169 WeakPolarHBondContact O-CB 3.37Å; S166-R169 PolarHBondContact O-N 3.34Å; S166-R169 VanDerWaalsContact O-N 3.17Å; S166-Y170 VanDerWaalsContact O-CD2 3.26Å; S166-Y170 WeakPolarHBondContact O-CD2 3.3Å; S166-Y170 PolarHBondContact O-N 2.91Å
167L98.8Very high98.1Very high0 Ų058.2 Ų58.20%029%0.286CS..Hα-helixtrans-58.8-46.3177.9175.152.8000111.3H2 M4 V27 V102 C163 V164 R169 Y170 L171H2-L167 HydrophobicContact CB-CD1 4.36Å; H2-L167 HydrophobicContact CB-CD2 4.5Å; M4-L167 HydrophobicContact CB-CB 4.03Å; M4-L167 HydrophobicContact CB-CD1 4.03Å; M4-L167 HydrophobicContact CB-CD2 4.09Å; M4-L167 HydrophobicContact CB-CG 4.25Å; M4-L167 HydrophobicContact SD-CB 4.4Å; V27-L167 HydrophobicContact CG1-CD1 3.6Å; V27-L167 HydrophobicContact CG2-CD1 4.23Å; V102-L167 HydrophobicContact CB-CD2 4.36Å; V102-L167 HydrophobicContact CG1-CD2 3.96Å; V102-L167 HydrophobicContact CG2-CD2 3.58Å; V102-L167 HydrophobicContact CG2-CG 4.23Å; C163-L167 WeakPolarHBondContact O-CB 3.26Å; C163-L167 PolarHBondContact O-N 3.18Å; V164-L167 PolarHBondContact O-N 3.42Å; L167-R169 VanDerWaalsContact C-N 3.33Å; L167-R169 PolarHBondContact O-N 3.24Å; L167-Y170 PolarHBondContact O-N 3.36Å; L167-L171 HydrophobicContact CD1-CD1 3.91Å; L167-L171 HydrophobicContact CD1-CD2 4.4Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.4Å; L167-L171 PolarHBondContact O-N 2.97Å
168R98.4Very high98Very high118 Ų11855.3 Ų55.345%0.44526%0.261SS..Hα-helixtrans-59.6-43.7175.8-72.5174.6-176.5-178.83.5112.1G106 V164 E165 S166 Y170 L171 E172G106-R168 PolarHBondContact O-NE 2.94Å; G106-R168 PolarHBondContact O-NH2 3.11Å; V164-R168 VanDerWaalsContact O-CG 3.3Å; V164-R168 WeakPolarHBondContact O-CG 3.42Å; V164-R168 PolarHBondContact O-N 2.9Å; E165-R168 PolarHBondContact O-N 3.31Å; S166-R168 PolarHBondContact O-N 2.91Å; R168-Y170 VanDerWaalsContact C-N 3.35Å; R168-Y170 PolarHBondContact O-N 2.8Å; R168-L171 PolarHBondContact O-N 3.46Å; R168-E172 PolarHBondContact O-N 3.02Å; R168-E172 VanDerWaalsContact O-N 3.12Å
169R98.3Very high97.9Very high125 Ų12557.4 Ų57.447%0.47227%0.274SS..Hα-helixtrans-60.4-45.1176.4-177.1178.7-176.8-152-8.9111.3E54 E165 S166 L167 E172 N173E54-R169 VanDerWaalsContact CD-CZ 3.4Å; E54-R169 VanDerWaalsContact CD-NH1 3.31Å; E54-R169 IonicContact OE1-CZ 2.89Å; E54-R169 IonicContact OE1-NE 2.68Å; E54-R169 PolarHBondContact OE1-NE 2.96Å; E54-R169 IonicContact OE1-NH1 3.59Å; E54-R169 PolarHBondContact OE1-NH1 2.8Å; E54-R169 IonicContact OE1-NH2 2.63Å; E54-R169 PolarHBondContact OE1-NH2 3.07Å; E54-R169 IonicContact OE2-CZ 3.82Å; E54-R169 IonicContact OE2-NH1 3.15Å; E54-R169 PolarHBondContact OE2-NH1 3.02Å; E54-R169 IonicContact OE2-NH2 2.7Å; E54-R169 PolarHBondContact OE2-NH2 2.79Å; E165-R169 PolarHBondContact O-N 2.72Å; S166-R169 WeakPolarHBondContact O-CB 3.37Å; S166-R169 PolarHBondContact O-N 3.34Å; S166-R169 VanDerWaalsContact O-N 3.17Å; L167-R169 VanDerWaalsContact C-N 3.33Å; L167-R169 PolarHBondContact O-N 3.24Å; R169-E172 PolarHBondContact O-N 3.34Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.4Å; R169-N173 PolarHBondContact O-N 2.95Å; R169-N173 PolarHBondContact O-OD1 2.72Å
170Y98.6Very high97.8Very high3 Ų362.6 Ų62.61%0.01229%0.293CS..Hα-helixtrans-67.1-38.3179.7-60.2-24.7000112.5M4 V27 F32 W50 I51 Y58 S166 L167 R168 E172 N173 G174 L178M4-Y170 HydrophobicContact SD-CD2 3.73Å; M4-Y170 HydrophobicContact SD-CE2 3.6Å; M4-Y170 VanDerWaalsContact SD-CE2 3.6Å; V27-Y170 HydrophobicContact CG2-CD2 4.06Å; F32-Y170 HydrophobicContact CE2-CD2 4.34Å; F32-Y170 AromaticContact CE2-CE2 3.8Å; F32-Y170 HydrophobicContact CE2-CE2 3.8Å; F32-Y170 HydrophobicContact CZ-CD2 4.4Å; F32-Y170 AromaticContact CZ-CE2 3.95Å; F32-Y170 HydrophobicContact CZ-CE2 3.95Å; W50-Y170 HydrophobicContact CE3-CD1 4.42Å; W50-Y170 HydrophobicContact CE3-CG 4.48Å; W50-Y170 HydrophobicContact CH2-CD2 4.48Å; W50-Y170 HydrophobicContact CH2-CG 4.2Å; W50-Y170 AromaticContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD1 3.81Å; W50-Y170 HydrophobicContact CZ3-CD2 4.21Å; W50-Y170 AromaticContact CZ3-CG 3.61Å; W50-Y170 HydrophobicContact CZ3-CG 3.61Å; I51-Y170 HydrophobicContact CD1-CD1 3.85Å; I51-Y170 HydrophobicContact CD1-CE1 3.33Å; Y58-Y170 VanDerWaalsContact CE2-OH 3.31Å; Y58-Y170 WeakPolarHBondContact CE2-OH 3.05Å; Y58-Y170 PolarHBondContact OH-OH 3.32Å; Y58-Y170 VanDerWaalsContact OH-OH 3.06Å; S166-Y170 VanDerWaalsContact O-CD2 3.26Å; S166-Y170 WeakPolarHBondContact O-CD2 3.3Å; S166-Y170 PolarHBondContact O-N 2.91Å; L167-Y170 PolarHBondContact O-N 3.36Å; R168-Y170 VanDerWaalsContact C-N 3.35Å; R168-Y170 PolarHBondContact O-N 2.8Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-E172 PolarHBondContact O-N 3.12Å; Y170-N173 PolarHBondContact O-N 3.43Å; Y170-G174 PolarHBondContact O-N 2.79Å; Y170-L178 WeakPolarHBondContact O-CD1 3.4Å
171L98.4Very high97.8Very high15 Ų1559.8 Ų59.88%0.07929%0.285CS..Hα-helixtrans-63-37.5174.6-71.2169.8000112.7H2 V27 L167 R168 K175 L178 Q179H2-L171 HydrophobicContact CB-CD1 3.72Å; H2-L171 HydrophobicContact CB-CD2 3.99Å; H2-L171 HydrophobicContact CB-CG 4.42Å; H2-L171 VanDerWaalsContact CG-CD2 3.47Å; H2-L171 WeakPolarHBondContact ND1-CD2 3.41Å; V27-L171 HydrophobicContact CG1-CD2 4.12Å; L167-L171 HydrophobicContact CD1-CD1 3.91Å; L167-L171 HydrophobicContact CD1-CD2 4.4Å; L167-L171 HydrophobicContact CD1-CG 3.89Å; L167-L171 HydrophobicContact CG-CD1 4.03Å; L167-L171 HydrophobicContact CG-CG 4.46Å; L167-L171 VanDerWaalsContact O-CG 3.27Å; L167-L171 WeakPolarHBondContact O-CG 3.4Å; L167-L171 PolarHBondContact O-N 2.97Å; R168-L171 PolarHBondContact O-N 3.46Å; L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 3.46Å; L171-K175 VanDerWaalsContact O-N 3.12Å; L171-L178 HydrophobicContact CD2-CB 4.07Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; L171-Q179 PolarHBondContact O-NE2 2.9Å
172E98.2Very high97.8Very high106 Ų10660.6 Ų60.650%0.49529%0.285SS..Hα-helixtrans-70.8-48.8174.4-179.155.2-144.100111.1R168 R169 Y170 G174 K175R168-E172 PolarHBondContact O-N 3.02Å; R168-E172 VanDerWaalsContact O-N 3.12Å; R169-E172 PolarHBondContact O-N 3.34Å; Y170-E172 VanDerWaalsContact C-N 3.33Å; Y170-E172 PolarHBondContact O-N 3.12Å; E172-G174 VanDerWaalsContact C-N 3.28Å; E172-G174 PolarHBondContact O-N 2.81Å; E172-K175 WeakPolarHBondContact O-CG 3.26Å; E172-K175 PolarHBondContact O-N 3.18Å; E172-K175 IonicContact OE1-NZ 3.84Å; E172-K175 PolarHBondContact OE1-NZ 3.39Å
173N98.1Very high97.8Very high52 Ų5259 Ų5928%0.27828%0.281SS..Hα-helixtrans-58.2-39.6179.3-76.8-1.1000112.7W50 Q53 R169 Y170W50-N173 HydrophobicContact CB-CB 4.45Å; Q53-N173 PolarHBondContact NE2-ND2 2.73Å; Q53-N173 VanDerWaalsContact NE2-ND2 3.18Å; R169-N173 VanDerWaalsContact O-CB 3.29Å; R169-N173 WeakPolarHBondContact O-CB 3.4Å; R169-N173 PolarHBondContact O-N 2.95Å; R169-N173 PolarHBondContact O-OD1 2.72Å; Y170-N173 PolarHBondContact O-N 3.43Å
174G97.8Very high97.8Very high3 Ų359.5 Ų59.53%0.03128%0.284CS..THydrogen-bonded Turntrans-103.114.1-175.700000114.5Y170 E172 E176 T177 L178Y170-G174 PolarHBondContact O-N 2.79Å; E172-G174 VanDerWaalsContact C-N 3.28Å; E172-G174 PolarHBondContact O-N 2.81Å; G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.03Å; G174-E176 VanDerWaalsContact O-N 3.07Å; G174-T177 CarbonylContact O-C 3.56Å; G174-T177 WeakPolarHBondContact O-CA 3.15Å; G174-T177 PolarHBondContact O-N 3.44Å; G174-T177 PolarHBondContact O-OG1 3.36Å; G174-L178 PolarHBondContact O-N 3.04Å
175K96.9Very high97.8Very high103 Ų10366.7 Ų66.745%0.44831%0.314SS..Hα-helixtrans-51.3-36.7-168.566.1-174.4170-161.60115.6L171 E172 T177 Q179L171-K175 VanDerWaalsContact O-CA 3.26Å; L171-K175 WeakPolarHBondContact O-CA 3.48Å; L171-K175 WeakPolarHBondContact O-CB 3.33Å; L171-K175 PolarHBondContact O-N 3.46Å; L171-K175 VanDerWaalsContact O-N 3.12Å; E172-K175 WeakPolarHBondContact O-CG 3.26Å; E172-K175 PolarHBondContact O-N 3.18Å; E172-K175 IonicContact OE1-NZ 3.84Å; E172-K175 PolarHBondContact OE1-NZ 3.39Å; K175-T177 PolarHBondContact O-N 3.03Å; K175-T177 VanDerWaalsContact O-N 3.16Å; K175-Q179 PolarHBondContact O-N 3.19Å
176E95.6Very high97.8Very high160 Ų16062.7 Ų62.775%0.74830%0.298SS*.Hα-helixtrans-62.6-23.8179.4-62.4-174.4168.400113G174 R180G174-E176 VanDerWaalsContact C-N 3.26Å; G174-E176 PolarHBondContact O-N 3.03Å; G174-E176 VanDerWaalsContact O-N 3.07Å; E176-R180 PolarHBondContact O-NH1 3.07Å
177T95.4Very high97.9Very high43 Ų4365 Ų6526%0.26431%0.305SS..Hα-helixtrans-107.4-64.6178.955.80000110.5G174 K175 Q179 R180 R238G174-T177 CarbonylContact O-C 3.56Å; G174-T177 WeakPolarHBondContact O-CA 3.15Å; G174-T177 PolarHBondContact O-N 3.44Å; G174-T177 PolarHBondContact O-OG1 3.36Å; K175-T177 PolarHBondContact O-N 3.03Å; K175-T177 VanDerWaalsContact O-N 3.16Å; T177-Q179 VanDerWaalsContact C-N 3.3Å; T177-Q179 PolarHBondContact O-N 3.48Å; T177-R180 WeakPolarHBondContact O-CB 3.47Å; T177-R180 PolarHBondContact O-N 3.21Å; T177-R238 VanDerWaalsContact CB-NH1 3.3Å; T177-R238 PolarHBondContact O-NH1 3.12Å; T177-R238 PolarHBondContact O-NH2 3.22Å
178L96.8Very high97.9Very high4 Ų466 Ų662%0.02131%0.312CS..Hα-helixtrans-63.9-29.5-168.3-62.1173.9000114.2V27 T30 W50 Y170 L171 G174V27-L178 HydrophobicContact CB-CD1 4.33Å; V27-L178 HydrophobicContact CB-CD2 4.21Å; V27-L178 HydrophobicContact CG1-CD1 3.94Å; V27-L178 HydrophobicContact CG1-CD2 4.1Å; T30-L178 HydrophobicContact CG2-CD2 4.03Å; W50-L178 HydrophobicContact CD2-CD1 4.38Å; W50-L178 HydrophobicContact CH2-CD1 4.39Å; W50-L178 HydrophobicContact CZ2-CD1 3.84Å; W50-L178 HydrophobicContact CZ2-CD2 4.2Å; W50-L178 HydrophobicContact CZ2-CG 4.46Å; Y170-L178 WeakPolarHBondContact O-CD1 3.4Å; L171-L178 HydrophobicContact CD2-CB 4.07Å; L171-L178 HydrophobicContact CD2-CD1 4.38Å; G174-L178 PolarHBondContact O-N 3.04Å
179Q96.4Very high97.9Very high109 Ų10962 Ų6251%0.50930%0.3SS..THydrogen-bonded Turntrans-97.610.8178.6-57.8-176.536.700112.7L171 K175 T177L171-Q179 PolarHBondContact O-NE2 2.9Å; K175-Q179 PolarHBondContact O-N 3.19Å; T177-Q179 VanDerWaalsContact C-N 3.3Å; T177-Q179 PolarHBondContact O-N 3.48Å
180R97.1Very high97.8Very high111 Ų11158.3 Ų58.342%0.41929%0.289SS..  trans-108120.3178.5-168.9-176.177.1-140.95.6110.3E176 T177 D182 Y208E176-R180 PolarHBondContact O-NH1 3.07Å; T177-R180 WeakPolarHBondContact O-CB 3.47Å; T177-R180 PolarHBondContact O-N 3.21Å; R180-D182 IonicContact CZ-OD1 3.55Å; R180-D182 IonicContact CZ-OD2 3.75Å; R180-D182 IonicContact NE-OD1 2.79Å; R180-D182 PolarHBondContact NE-OD1 2.78Å; R180-D182 IonicContact NE-OD2 3.6Å; R180-D182 IonicContact NH2-OD1 3.45Å; R180-D182 PolarHBondContact NH2-OD1 2.7Å; R180-D182 IonicContact NH2-OD2 2.97Å; R180-D182 PolarHBondContact NH2-OD2 2.63Å; R180-Y208 WeakPolarHBondContact O-CD1 3.47Å
181A98.3Very high97.8Very high32 Ų3261.9 Ų61.926%0.26431%0.305SS..  trans-87.3125.6166.600000109.9Y208 E263A181-Y208 CarbonylContact C-O 3.56Å; A181-Y208 VanDerWaalsContact CA-O 3.29Å; A181-Y208 WeakPolarHBondContact CA-O 3.4Å; A181-E263 HydrophobicContact CB-CG 3.94Å; A181-E263 WeakPolarHBondContact CB-OE1 3.45Å
182D98.4Very high97.7Very high36 Ų3665.8 Ų65.819%0.19333%0.331CS..BIsolated β-bridgetrans-97115.3174.2-67.7-34.3000107.6R180 F207 Y208 H262R180-D182 IonicContact CZ-OD1 3.55Å; R180-D182 IonicContact CZ-OD2 3.75Å; R180-D182 IonicContact NE-OD1 2.79Å; R180-D182 PolarHBondContact NE-OD1 2.78Å; R180-D182 IonicContact NE-OD2 3.6Å; R180-D182 IonicContact NH2-OD1 3.45Å; R180-D182 PolarHBondContact NH2-OD1 2.7Å; R180-D182 IonicContact NH2-OD2 2.97Å; R180-D182 PolarHBondContact NH2-OD2 2.63Å; D182-F207 CarbonylContact O-C 3.51Å; D182-F207 WeakPolarHBondContact O-CA 3.48Å; D182-F207 WeakPolarHBondContact O-CB 3.31Å; D182-Y208 PolarHBondContact N-O 2.96Å; D182-Y208 PolarHBondContact O-N 2.96Å; D182-H262 PolarHBondContact O-CE1 2.78Å
183P98.6Very high97.5Very high64 Ų6465.2 Ų65.242%0.41633%0.331SS..  trans-70.7149.7-176.526-33000112.5K185 L265P183-K185 PolarHBondContact O-N 2.89Å; P183-L265 HydrophobicContact CB-CD2 3.9Å; P183-L265 HydrophobicContact CB-CG 4.42Å
184P98.8Very high97.3Very high9 Ų965.2 Ų65.26%0.05834%0.335CS..  trans-66.5135.1178.828.1-35.4000111.9T186 A204 F207 I212 V260 H262 L265P184-T186 HydrophobicContact CB-CG2 3.98Å; P184-T186 HydrophobicContact CG-CG2 4.16Å; P184-T186 PolarHBondContact O-N 2.82Å; P184-A204 HydrophobicContact CB-CB 3.84Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.98Å; P184-F207 HydrophobicContact CB-CG 4.18Å; P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; P184-V260 HydrophobicContact CG-CG1 3.9Å; P184-H262 HydrophobicContact CG-CB 4.04Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.25Å
185K98.8Very high97.1Very high158 Ų15872.2 Ų72.269%0.68737%0.371SS*.EExtended strand (participates in β ladder)trans-81.2111.6163.2-64.2172.3-173.9168.80107.9P183 L205P183-K185 PolarHBondContact O-N 2.89Å; K185-L205 PolarHBondContact N-O 3.4Å; K185-L205 PolarHBondContact O-N 3.12Å
186T98.8Very high97Very high35 Ų3574.1 Ų74.122%0.21538%0.381CS..EExtended strand (participates in β ladder)trans-111.2140.2-171.654.30000112.6P184 W203 A204 V260 L269 L271P184-T186 HydrophobicContact CB-CG2 3.98Å; P184-T186 HydrophobicContact CG-CG2 4.16Å; P184-T186 PolarHBondContact O-N 2.82Å; T186-W203 WeakPolarHBondContact CA-O 3.26Å; T186-A204 HydrophobicContact CG2-CB 4.38Å; T186-V260 HydrophobicContact CG2-CB 4.3Å; T186-V260 HydrophobicContact CG2-CG1 4.04Å; T186-V260 HydrophobicContact CG2-CG2 3.95Å; T186-L269 HydrophobicContact CG2-CD1 4.27Å; T186-L271 WeakPolarHBondContact OG1-CD2 3.45Å
187H98.6Very high97.1Very high78 Ų7871 Ų7136%0.36137%0.367SS..EExtended strand (participates in β ladder)trans-155.5160.9171.163.6-77.1000110.4W203H187-W203 VanDerWaalsContact CE1-CB 3.45Å; H187-W203 WeakPolarHBondContact CE1-CB 3.35Å; H187-W203 AromaticContact CE1-CD1 3.98Å; H187-W203 AromaticContact CE1-CG 3.72Å; H187-W203 PolarHBondContact N-O 2.74Å; H187-W203 AromaticContact NE2-CD1 3.53Å; H187-W203 AromaticContact NE2-CG 3.74Å; H187-W203 PolarHBondContact O-N 3.01Å
188V98.8Very high97.2Very high22 Ų2269.1 Ų69.113%0.13336%0.356CS..EExtended strand (participates in β ladder)trans-111.3130.3175.7-179.20000108.9L200 R201 C202 W216 L271 W273V188-L200 HydrophobicContact CG1-CB 4.39Å; V188-R201 CarbonylContact C-O 3.59Å; V188-R201 WeakPolarHBondContact CA-O 3.45Å; V188-C202 HydrophobicContact CG2-CB 4.5Å; V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.25Å; V188-W216 HydrophobicContact CG2-CH2 4.25Å; V188-L271 HydrophobicContact CG2-CB 3.85Å; V188-W273 HydrophobicContact CG1-CB 3.94Å
189T98.5Very high97.2Very high33 Ų3369.9 Ų69.920%0.20236%0.361CS..EExtended strand (participates in β ladder)trans-106.5149.9171.365.30000110.7H191 L200 R201T189-H191 WeakPolarHBondContact CB-NE2 3.29Å; T189-H191 PolarHBondContact OG1-NE2 3.35Å; T189-L200 WeakPolarHBondContact O-CA 3.45Å; T189-R201 PolarHBondContact N-O 2.78Å; T189-R201 PolarHBondContact O-N 3.45Å
190H98Very high97.3Very high49 Ų4964.7 Ų64.723%0.22734%0.336CS..EExtended strand (participates in β ladder)trans-121.6125.4-177.6170.4-82.5000109.7V198 T199 L200 E253 W273H190-V198 WeakPolarHBondContact NE2-CB 3.43Å; H190-V198 WeakPolarHBondContact NE2-CG1 3.39Å; H190-T199 WeakPolarHBondContact CA-O 3.35Å; H190-L200 HydrophobicContact CB-CD2 4.2Å; H190-E253 IonicContact NE2-OE1 3.99Å; H190-W273 HydrophobicContact CB-CD2 3.92Å; H190-W273 VanDerWaalsContact CB-CE2 3.5Å; H190-W273 HydrophobicContact CB-CG 4.01Å; H190-W273 HydrophobicContact CB-CZ2 4.02Å; H190-W273 VanDerWaalsContact CB-NE1 3.33Å; H190-W273 AromaticContact CD2-CD2 3.87Å; H190-W273 AromaticContact CD2-CE2 3.87Å; H190-W273 AromaticContact CD2-CE3 3.88Å; H190-W273 AromaticContact CD2-CH2 3.88Å; H190-W273 AromaticContact CD2-CZ2 3.89Å; H190-W273 AromaticContact CD2-CZ3 3.88Å; H190-W273 AromaticContact CG-CE2 3.67Å; H190-W273 AromaticContact CG-CZ2 3.74Å; H190-W273 AromaticContact NE2-CH2 3.93Å
191H97.1Very high97.4Very high78 Ų7862 Ų6236%0.36133%0.326SS..EExtended strand (participates in β ladder)trans-131.3108.2-177.6-56.2-73.8000110.5T189 I193 V198 T199 R201T189-H191 WeakPolarHBondContact CB-NE2 3.29Å; T189-H191 PolarHBondContact OG1-NE2 3.35Å; H191-I193 PolarHBondContact O-N 2.99Å; H191-V198 CarbonylContact O-C 3.55Å; H191-V198 WeakPolarHBondContact O-CA 3.34Å; H191-T199 PolarHBondContact N-O 3.37Å; H191-T199 PolarHBondContact O-N 3.47Å; H191-R201 PolarHBondContact NE2-NH1 2.81Å
192P96.1Very high97.4Very high97 Ų9760.5 Ų60.563%0.6331%0.314SS*.EExtended strand (participates in β ladder)trans-59.8131.7173.4-21.832.5000111.6
193I94.9Very high97.5Very high94 Ų9461 Ų6148%0.48231%0.313SS..  trans-100.4-44.2172.9-59.5161.6000109.6H191 E197 T199 V247H191-I193 PolarHBondContact O-N 2.99Å; I193-E197 PolarHBondContact N-O 2.82Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.34Å; I193-T199 WeakPolarHBondContact CG1-OG1 3.32Å; I193-V247 HydrophobicContact CD1-CB 4.48Å; I193-V247 HydrophobicContact CD1-CG1 3.85Å; I193-V247 HydrophobicContact CD1-CG2 3.91Å
194S94.8Very high97.5Very high51 Ų5157.9 Ų57.936%0.35729%0.293SS..SBendtrans-147.6-178.4177.873.20000110.3H196 E197S194-H196 PolarHBondContact O-N 2.85Å; S194-H196 PolarHBondContact OG-N 3.32Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; S194-E197 PolarHBondContact N-O 2.96Å; S194-E197 VanDerWaalsContact N-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.03Å
195D92.6Very high97.5Very high150 Ų15059.7 Ų59.780%0.80230%0.302SS*.SBendtrans-62-20172.6-66.1-22.6000112.7S250D195-S250 PolarHBondContact O-OG 2.88Å; D195-S250 VanDerWaalsContact O-OG 3.09Å
196H94.9Very high97.5Very high143 Ų14353.1 Ų53.166%0.66228%0.279SS*.SBendtrans-108.3-15-173.9-57.2-53.4000114.2S194 P249 S250S194-H196 PolarHBondContact O-N 2.85Å; S194-H196 PolarHBondContact OG-N 3.32Å; S194-H196 VanDerWaalsContact OG-N 3.17Å; H196-P249 CarbonylContact O-C 3.57Å; H196-P249 WeakPolarHBondContact O-CA 3.19Å; H196-S250 PolarHBondContact O-N 3.32Å; H196-S250 PolarHBondContact O-OG 2.97Å
197E96.6Very high97.5Very high94 Ų9451.5 Ų51.544%0.43927%0.269SS..EExtended strand (participates in β ladder)trans-141.2141.7-170.8-67.5-178.6150.100112.6I193 S194 V247 V248 S250I193-E197 PolarHBondContact N-O 2.82Å; S194-E197 PolarHBondContact N-O 2.96Å; S194-E197 VanDerWaalsContact N-O 3.13Å; S194-E197 PolarHBondContact OG-N 3.03Å; E197-V247 HydrophobicContact CB-CG1 4Å; E197-V247 HydrophobicContact CG-CG1 4.21Å; E197-V248 WeakPolarHBondContact CA-O 3.45Å; E197-S250 PolarHBondContact N-OG 2.87Å
198V97.6Very high97.5Very high5 Ų547.9 Ų47.93%0.0325%0.252CS..EExtended strand (participates in β ladder)trans-132.8147.2176.5-49.70000109.6H190 H191 V248 E253H190-V198 WeakPolarHBondContact NE2-CB 3.43Å; H190-V198 WeakPolarHBondContact NE2-CG1 3.39Å; H191-V198 CarbonylContact O-C 3.55Å; H191-V198 WeakPolarHBondContact O-CA 3.34Å; V198-V248 HydrophobicContact CG2-CG2 3.35Å; V198-V248 PolarHBondContact N-O 2.89Å; V198-V248 PolarHBondContact O-N 2.02Å; V198-E253 HydrophobicContact CG2-CG 3.86Å
199T98.4Very high97.5Very high20 Ų2047.7 Ų47.712%0.12325%0.251CS..EExtended strand (participates in β ladder)trans-91.3124169.2-52.80000109.6H190 H191 I193 A245 V246H190-T199 WeakPolarHBondContact CA-O 3.35Å; H191-T199 PolarHBondContact N-O 3.37Å; H191-T199 PolarHBondContact O-N 3.47Å; I193-T199 WeakPolarHBondContact CD1-OG1 3.34Å; I193-T199 WeakPolarHBondContact CG1-OG1 3.32Å; T199-A245 HydrophobicContact CG2-CB 3.92Å; T199-V246 WeakPolarHBondContact CA-O 3.12Å
200L98.7Very high97.5Very high0 Ų047 Ų470%025%0.249CC..EExtended strand (participates in β ladder)trans-96.3123.4163.5-60.9-177000108.8V188 T189 H190 W216 A245 V246 V248 E253 W273V188-L200 HydrophobicContact CG1-CB 4.39Å; T189-L200 WeakPolarHBondContact O-CA 3.45Å; H190-L200 HydrophobicContact CB-CD2 4.2Å; L200-W216 HydrophobicContact CB-CH2 3.67Å; L200-W216 HydrophobicContact CB-CZ2 3.75Å; L200-W216 HydrophobicContact CB-CZ3 4.44Å; L200-W216 HydrophobicContact CD1-CH2 4.06Å; L200-W216 HydrophobicContact CD1-CZ3 4.19Å; L200-A245 WeakPolarHBondContact O-CA 3.22Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 2.83Å; L200-V246 PolarHBondContact O-N 2.99Å; L200-V248 HydrophobicContact CD1-CG1 4.14Å; L200-V248 HydrophobicContact CD1-CG2 3.99Å; L200-V248 HydrophobicContact CG-CG1 4.32Å; L200-V248 HydrophobicContact CG-CG2 3.9Å; L200-E253 HydrophobicContact CD1-CB 4.15Å; L200-E253 HydrophobicContact CD2-CB 4.46Å; L200-E253 HydrophobicContact CD2-CG 4.3Å; L200-W273 HydrophobicContact CD2-CB 3.95Å; L200-W273 HydrophobicContact CD2-CG 4.23Å
201R98.8Very high97.5Very high55 Ų5551.6 Ų51.621%0.20827%0.27CS..EExtended strand (participates in β ladder)trans-118.8117.4177.1-176.1178.5-66.81180110.4V188 T189 H191 W203 W243 A245V188-R201 CarbonylContact C-O 3.59Å; V188-R201 WeakPolarHBondContact CA-O 3.45Å; T189-R201 PolarHBondContact N-O 2.78Å; T189-R201 PolarHBondContact O-N 3.45Å; H191-R201 PolarHBondContact NE2-NH1 2.81Å; R201-W203 VanDerWaalsContact CD-CZ2 3.41Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.94Å; R201-W243 HydrophobicContact CG-CG 4.21Å; R201-A245 HydrophobicContact CB-CB 4.11Å; R201-A245 HydrophobicContact CG-CB 4.18Å
202C98.8Very high97.6Very high0 Ų048.4 Ų48.40%026%0.256CS..EExtended strand (participates in β ladder)trans-90.4122.3174.4-172.60000109.9V188 W216 W243 A244 C258V188-C202 HydrophobicContact CG2-CB 4.5Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; C202-W243 CarbonylContact O-C 3.58Å; C202-W243 WeakPolarHBondContact O-CA 3.21Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.3Å; C202-A244 PolarHBondContact N-O 2.9Å; C202-A244 PolarHBondContact O-N 3.08Å; C202-C258 HydrophobicContact CB-CB 3.48Å; C202-C258 VanDerWaalsContact CB-CB 3.48Å; C202-C258 WeakPolarHBondContact CB-SG 3.48Å; C202-C258 WeakPolarHBondContact SG-CB 3.5Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.24Å
203W98.8Very high97.7Very high45 Ų4546.5 Ų46.517%0.1724%0.243CC..EExtended strand (participates in β ladder)trans-103.8142.5179.6-71.490.3000111T186 H187 R201 L205 W243T186-W203 WeakPolarHBondContact CA-O 3.26Å; H187-W203 VanDerWaalsContact CE1-CB 3.45Å; H187-W203 WeakPolarHBondContact CE1-CB 3.35Å; H187-W203 AromaticContact CE1-CD1 3.98Å; H187-W203 AromaticContact CE1-CG 3.72Å; H187-W203 PolarHBondContact N-O 2.74Å; H187-W203 AromaticContact NE2-CD1 3.53Å; H187-W203 AromaticContact NE2-CG 3.74Å; H187-W203 PolarHBondContact O-N 3.01Å; R201-W203 VanDerWaalsContact CD-CZ2 3.41Å; R201-W203 VanDerWaalsContact CD-NE1 3.34Å; R201-W203 HydrophobicContact CG-CZ2 4.44Å; W203-L205 HydrophobicContact CE3-CD2 3.86Å; W203-L205 HydrophobicContact CZ3-CD2 4.37Å; W203-W243 HydrophobicContact CD2-CB 3.93Å; W203-W243 HydrophobicContact CD2-CG 4.49Å; W203-W243 HydrophobicContact CE3-CB 3.86Å; W203-W243 AromaticContact CE3-CD1 3.94Å; W203-W243 HydrophobicContact CE3-CG 4.23Å; W203-W243 HydrophobicContact CG-CB 4.4Å; W203-W243 AromaticContact CH2-CD1 3.56Å; W203-W243 HydrophobicContact CH2-CG 4.21Å; W203-W243 HydrophobicContact CZ2-CG 4.45Å; W203-W243 HydrophobicContact CZ3-CB 4.24Å; W203-W243 AromaticContact CZ3-CD1 3.42Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.42Å; W203-W243 HydrophobicContact CZ3-CG 4.11Å
204A98.9Very high97.8Very high0 Ų042.4 Ų42.40%022%0.221CC..EExtended strand (participates in β ladder)trans-125.8123.716200000108.2P184 T186 F207 I212 L214 Q241 K242P184-A204 HydrophobicContact CB-CB 3.84Å; T186-A204 HydrophobicContact CG2-CB 4.38Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.87Å; A204-F207 WeakPolarHBondContact O-CE1 3.36Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; A204-L214 HydrophobicContact CB-CD1 3.96Å; A204-L214 HydrophobicContact CB-CD2 4.11Å; A204-Q241 WeakPolarHBondContact O-CA 3.44Å; A204-K242 PolarHBondContact N-O 3Å; A204-K242 PolarHBondContact O-N 2.96Å; A204-K242 VanDerWaalsContact O-O 3.12Å
205L98.8Very high98Very high47 Ų4741.8 Ų41.825%0.24622%0.215CC..EExtended strand (participates in β ladder)trans-131.1148-175-58.5175.7000111.1K185 W203 F207 Q241K185-L205 PolarHBondContact N-O 3.4Å; K185-L205 PolarHBondContact O-N 3.12Å; W203-L205 HydrophobicContact CE3-CD2 3.86Å; W203-L205 HydrophobicContact CZ3-CD2 4.37Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 2.96Å; L205-Q241 HydrophobicContact CD2-CB 3.82Å; L205-Q241 HydrophobicContact CD2-CG 3.58Å
206G98.5Very high98.3Very high20 Ų2034.7 Ų34.721%0.20618%0.178CC..EExtended strand (participates in β ladder)trans71.327.6167.500000113.9T239 F240G206-T239 WeakPolarHBondContact CA-OG1 3.44Å; G206-F240 PolarHBondContact N-O 3.1Å
207F98.8Very high98.5Very high0 Ų029.8 Ų29.80%016%0.155CC..EExtended strand (participates in β ladder)trans-99.3153.3-179.660.3-87.3000112.6D182 P184 A204 L205 P209 I212 T232 T239 F240 K242 H262D182-F207 CarbonylContact O-C 3.51Å; D182-F207 WeakPolarHBondContact O-CA 3.48Å; D182-F207 WeakPolarHBondContact O-CB 3.31Å; P184-F207 HydrophobicContact CB-CB 3.86Å; P184-F207 HydrophobicContact CB-CD1 3.98Å; P184-F207 HydrophobicContact CB-CG 4.18Å; A204-F207 HydrophobicContact CB-CD1 4.08Å; A204-F207 HydrophobicContact CB-CE1 3.87Å; A204-F207 WeakPolarHBondContact O-CE1 3.36Å; L205-F207 VanDerWaalsContact C-N 3.33Å; L205-F207 PolarHBondContact O-N 2.96Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.31Å; F207-I212 HydrophobicContact CD1-CD1 3.89Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.95Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.83Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.91Å; F207-I212 HydrophobicContact CE2-CG1 4.41Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.18Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.59Å; F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.87Å; F207-T239 CarbonylContact O-C 3.57Å; F207-T239 WeakPolarHBondContact O-CA 3.33Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.4Å; F207-F240 HydrophobicContact CD2-CB 3.94Å; F207-F240 HydrophobicContact CE1-CB 4.19Å; F207-F240 VanDerWaalsContact CE1-O 3.31Å; F207-F240 WeakPolarHBondContact CE1-O 3.43Å; F207-F240 HydrophobicContact CE2-CB 3.47Å; F207-F240 VanDerWaalsContact CE2-CB 3.47Å; F207-F240 HydrophobicContact CE2-CG 4.46Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 2.97Å; F207-F240 PolarHBondContact O-N 2.95Å; F207-K242 HydrophobicContact CE1-CB 4.37Å; F207-K242 HydrophobicContact CZ-CB 4.12Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.78Å
208Y98.6Very high98.6Very high3 Ų328.8 Ų28.81%0.01215%0.147CC..BIsolated β-bridgetrans-149.2137.3171.7177.1-82.2000108D29 T30 R180 A181 D182 R238 F240 H262D29-Y208 HydrophobicContact CB-CE2 3.8Å; T30-Y208 WeakPolarHBondContact OG1-CE2 3.34Å; T30-Y208 PolarHBondContact OG1-OH 2.68Å; R180-Y208 WeakPolarHBondContact O-CD1 3.47Å; A181-Y208 CarbonylContact C-O 3.56Å; A181-Y208 VanDerWaalsContact CA-O 3.29Å; A181-Y208 WeakPolarHBondContact CA-O 3.4Å; D182-Y208 PolarHBondContact N-O 2.96Å; D182-Y208 PolarHBondContact O-N 2.96Å; Y208-R238 HydrophobicContact CD2-CG 3.86Å; Y208-R238 HydrophobicContact CE2-CG 4.04Å; Y208-F240 HydrophobicContact CD2-CE2 4.1Å; Y208-H262 PolarHBondContact O-CE1 2.91Å; Y208-H262 PolarHBondContact O-NE2 3.43Å
209P98.4Very high98.5Very high17 Ų1733.3 Ų33.311%0.1117%0.171CC..SBendcis-70.8-177.40.329.7-37000113.5D29 F207 E211 H262 E263D29-P209 WeakPolarHBondContact OD2-CB 3.39Å; F207-P209 VanDerWaalsContact CD2-O 3.3Å; F207-P209 WeakPolarHBondContact CD2-O 3.31Å; P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 3.45Å; P209-H262 PolarHBondContact O-NE2 2.89Å; P209-E263 VanDerWaalsContact CD-CD 3.41Å; P209-E263 WeakPolarHBondContact CD-OE1 3.44Å; P209-E263 HydrophobicContact CG-CG 3.84Å; P209-E263 VanDerWaalsContact CG-OE1 3.3Å; P209-E263 WeakPolarHBondContact CG-OE1 3.41Å
210A98.4Very high98.3Very high19 Ų1934.6 Ų34.616%0.15719%0.189CC..SBendtrans-70.9-23.9-176.700000113.7D29 I212 T232 F240D29-A210 WeakPolarHBondContact OD2-CB 3.49Å; D29-A210 PolarHBondContact OD2-N 2.82Å; A210-I212 PolarHBondContact O-N 3.13Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.67Å
211E98.5Very high98.3Very high145 Ų14541.5 Ų41.568%0.67822%0.221SC*.  trans-66.1117.9-178.7-174.156.4-142.300110.6P209 H262P209-E211 VanDerWaalsContact C-N 3.3Å; P209-E211 PolarHBondContact O-N 3.45Å; E211-H262 PolarHBondContact O-CD2 3.23Å; E211-H262 VanDerWaalsContact O-CD2 3.3Å
212I98.7Very high98.2Very high12 Ų1243.3 Ų43.36%0.06224%0.235CC..  trans-154.3142.9-178-163.4171.6000109.8P184 A204 F207 A210 L214 K242 V260 Q261 H262P184-I212 HydrophobicContact CB-CD1 3.99Å; P184-I212 HydrophobicContact CG-CD1 4.06Å; A204-I212 HydrophobicContact CB-CD1 3.61Å; F207-I212 HydrophobicContact CD1-CD1 3.89Å; F207-I212 HydrophobicContact CD2-CB 4.23Å; F207-I212 HydrophobicContact CD2-CD1 3.95Å; F207-I212 HydrophobicContact CD2-CG2 4.5Å; F207-I212 HydrophobicContact CE1-CD1 3.83Å; F207-I212 HydrophobicContact CE2-CB 3.75Å; F207-I212 HydrophobicContact CE2-CD1 3.91Å; F207-I212 HydrophobicContact CE2-CG1 4.41Å; F207-I212 HydrophobicContact CE2-CG2 3.57Å; F207-I212 HydrophobicContact CG-CD1 3.96Å; F207-I212 HydrophobicContact CZ-CB 4.18Å; F207-I212 HydrophobicContact CZ-CD1 3.87Å; F207-I212 HydrophobicContact CZ-CG2 3.59Å; A210-I212 PolarHBondContact O-N 3.13Å; I212-L214 HydrophobicContact CB-CD1 4.43Å; I212-L214 HydrophobicContact CD1-CD1 3.58Å; I212-L214 HydrophobicContact CG1-CD1 3.6Å; I212-L214 HydrophobicContact CG2-CD1 4.07Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.63Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.34Å; I212-Q261 VanDerWaalsContact CG1-O 3.28Å; I212-Q261 WeakPolarHBondContact CG1-O 3.46Å; I212-H262 HydrophobicContact CD1-CB 4.43Å; I212-H262 HydrophobicContact CG1-CB 4.16Å
213T98.6Very high98.1Very high57 Ų5744.6 Ų44.635%0.3524%0.241SC..EExtended strand (participates in β ladder)trans-113.1122.6172.8-60.50000110.1T215 V260 Q261T213-T215 HydrophobicContact CG2-CG2 4.03Å; T213-V260 WeakPolarHBondContact O-CA 3.1Å; T213-Q261 PolarHBondContact N-O 3.06Å; T213-Q261 PolarHBondContact O-N 2.9Å
214L98.6Very high97.9Very high7 Ų747.7 Ų47.74%0.03726%0.264CS..EExtended strand (participates in β ladder)trans-117.7123.4172.1-8763.5000108.3A204 I212 L229 K242 A244 H259 V260A204-L214 HydrophobicContact CB-CD1 3.96Å; A204-L214 HydrophobicContact CB-CD2 4.11Å; I212-L214 HydrophobicContact CB-CD1 4.43Å; I212-L214 HydrophobicContact CD1-CD1 3.58Å; I212-L214 HydrophobicContact CG1-CD1 3.6Å; I212-L214 HydrophobicContact CG2-CD1 4.07Å; L214-L229 HydrophobicContact CB-CD1 4.26Å; L214-K242 HydrophobicContact CD1-CD 4.28Å; L214-K242 HydrophobicContact CD2-CB 4.26Å; L214-K242 HydrophobicContact CD2-CD 4.49Å; L214-K242 HydrophobicContact CD2-CG 4.35Å; L214-A244 HydrophobicContact CB-CB 4.03Å; L214-A244 HydrophobicContact CD2-CB 4.36Å; L214-H259 WeakPolarHBondContact CA-O 3.12Å; L214-V260 HydrophobicContact CD1-CG1 4.14Å; L214-V260 HydrophobicContact CG-CG2 4.34Å
215T98.6Very high97.8Very high38 Ų3856.8 Ų56.823%0.23331%0.307CS..EExtended strand (participates in β ladder)trans-135.5144.3179.546.20000110.7T213 C258 H259T213-T215 HydrophobicContact CG2-CG2 4.03Å; T215-C258 CarbonylContact O-C 3.54Å; T215-C258 WeakPolarHBondContact O-CA 3.17Å; T215-H259 PolarHBondContact N-O 3.45Å; T215-H259 PolarHBondContact O-N 3.28Å; T215-H259 WeakPolarHBondContact OG1-CB 3.3Å
216W98.7Very high97.5Very high2 Ų260 Ų601%0.00832%0.324CS..EExtended strand (participates in β ladder)trans-102.1136.9169.1-83.3105.3000109.7V188 L200 C202 Q223 A244 V246 T257 C258V188-W216 HydrophobicContact CG1-CH2 3.87Å; V188-W216 HydrophobicContact CG1-CZ2 4.25Å; V188-W216 HydrophobicContact CG2-CH2 4.25Å; L200-W216 HydrophobicContact CB-CH2 3.67Å; L200-W216 HydrophobicContact CB-CZ2 3.75Å; L200-W216 HydrophobicContact CB-CZ3 4.44Å; L200-W216 HydrophobicContact CD1-CH2 4.06Å; L200-W216 HydrophobicContact CD1-CZ3 4.19Å; C202-W216 HydrophobicContact CB-CZ2 3.66Å; W216-Q223 HydrophobicContact CB-CB 4.34Å; W216-Q223 PolarHBondContact O-N 2.96Å; W216-A244 PolarHBondContact NE1-O 3.15Å; W216-V246 HydrophobicContact CB-CG1 3.7Å; W216-V246 HydrophobicContact CB-CG2 4.37Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.08Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.7Å; W216-V246 HydrophobicContact CG-CG2 3.8Å; W216-V246 HydrophobicContact CZ2-CG2 4.41Å; W216-T257 WeakPolarHBondContact CA-O 3.36Å; W216-C258 HydrophobicContact CD2-CB 4.15Å; W216-C258 HydrophobicContact CE3-CB 4.12Å; W216-C258 HydrophobicContact CH2-CB 3.99Å; W216-C258 HydrophobicContact CZ2-CB 4.03Å; W216-C258 HydrophobicContact CZ3-CB 4.03Å
217Q98.6Very high97.5Very high40 Ų4060.3 Ų60.319%0.18732%0.322CS..EExtended strand (participates in β ladder)trans-119.5144.7171.5-69.3-173.6-11.200110.2E221 D222 Y256 T257 H259Q217-E221 CarbonylContact C-O 3.48Å; Q217-E221 WeakPolarHBondContact CA-O 3.43Å; Q217-D222 WeakPolarHBondContact CG-OD1 3.29Å; Q217-D222 PolarHBondContact NE2-OD1 2.67Å; Q217-Y256 CarbonylContact O-C 3.6Å; Q217-Y256 VanDerWaalsContact O-CA 3.22Å; Q217-Y256 WeakPolarHBondContact O-CA 3.45Å; Q217-T257 PolarHBondContact N-O 2.99Å; Q217-T257 PolarHBondContact O-N 3.02Å; Q217-H259 PolarHBondContact OE1-CE1 2.81Å; Q217-H259 PolarHBondContact OE1-NE2 3.17Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å
218R98.2Very high97.5Very high72 Ų7265.9 Ų65.927%0.27235%0.348SS..EExtended strand (participates in β ladder)trans-116119.2167.7-175.7-170.5-174.2-179.11.5108G220 E221 Q223 E252 R255 Y256R218-G220 PolarHBondContact O-N 2.65Å; R218-E221 PolarHBondContact N-O 2.79Å; R218-E221 PolarHBondContact O-N 3.43Å; R218-Q223 HydrophobicContact CB-CG 4Å; R218-E252 IonicContact CZ-OE2 3.19Å; R218-E252 IonicContact NE-OE2 3.56Å; R218-E252 IonicContact NH2-OE1 2.78Å; R218-E252 IonicContact NH2-OE2 3.51Å; R218-E252 PolarHBondContact NH2-OE2 3.27Å; R218-R255 WeakPolarHBondContact CA-O 3.4Å; R218-R255 HydrophobicContact CG-CB 4.41Å; R218-Y256 HydrophobicContact CB-CD1 4.07Å; R218-Y256 HydrophobicContact CB-CE1 3.82Å; R218-Y256 WeakPolarHBondContact CD-OH 3.2Å; R218-Y256 HydrophobicContact CG-CD1 4.44Å; R218-Y256 HydrophobicContact CG-CD2 4.45Å; R218-Y256 HydrophobicContact CG-CE1 4.01Å; R218-Y256 HydrophobicContact CG-CE2 4Å
219D96.8Very high97.5Very high101 Ų10170 Ų7054%0.5437%0.37SS..THydrogen-bonded Turntrans51.128.6-175.1-53.6-47.1000114.1R255D219-R255 PolarHBondContact N-O 3.31Å; D219-R255 WeakPolarHBondContact OD1-CB 3.46Å; D219-R255 IonicContact OD1-NE 3.56Å; D219-R255 PolarHBondContact OD1-NE 2.97Å; D219-R255 IonicContact OD2-CZ 3.37Å; D219-R255 IonicContact OD2-NE 2.82Å; D219-R255 PolarHBondContact OD2-NE 2.87Å; D219-R255 IonicContact OD2-NH2 3.41Å; D219-R255 PolarHBondContact OD2-NH2 3.45Å
220G94.3Very high97.4Very high47 Ų4770.8 Ų70.849%0.48538%0.375SS..THydrogen-bonded Turntrans91.4-1-177.700000115.6R218R218-G220 PolarHBondContact O-N 2.65Å
221E97.5Very high97.4Very high145 Ų14578.1 Ų78.168%0.67841%0.406SS*.EExtended strand (participates in β ladder)trans-99.6129.2177.2-63-171.7171.700112.2Q217 R218 Q223Q217-E221 CarbonylContact C-O 3.48Å; Q217-E221 WeakPolarHBondContact CA-O 3.43Å; R218-E221 PolarHBondContact N-O 2.79Å; R218-E221 PolarHBondContact O-N 3.43Å; E221-Q223 PolarHBondContact O-NE2 3.29Å
222D97.4Very high97.4Very high93 Ų9373.4 Ų73.450%0.49739%0.387SS..EExtended strand (participates in β ladder)trans-62133.6-178.9-70.5-14.8000112.5Q217Q217-D222 WeakPolarHBondContact CG-OD1 3.29Å; Q217-D222 PolarHBondContact NE2-OD1 2.67Å
223Q97.3Very high97.4Very high27 Ų2777.9 Ų77.913%0.12640%0.403CS..  trans-103.440.8-177.2-57.5-61-73.400112.1W216 R218 E221 Q225 D226 T227 V246 Y256W216-Q223 HydrophobicContact CB-CB 4.34Å; W216-Q223 PolarHBondContact O-N 2.96Å; R218-Q223 HydrophobicContact CB-CG 4Å; E221-Q223 PolarHBondContact O-NE2 3.29Å; Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.85Å; Q223-D226 PolarHBondContact O-N 2.86Å; Q223-T227 WeakPolarHBondContact O-CB 3.47Å; Q223-T227 PolarHBondContact O-N 3.02Å; Q223-T227 PolarHBondContact O-OG1 3Å; Q223-V246 HydrophobicContact CB-CG1 4.39Å; Q223-Y256 HydrophobicContact CG-CE1 4.4Å
224T94.8Very high97.4Very high109 Ų10979.8 Ų79.867%0.66942%0.416SS*.THydrogen-bonded Turntrans-58.6-36.9-170.3-49.50000113.8
225Q95.3Very high97.4Very high191 Ų19181.3 Ų81.389%0.89343%0.43SS*.THydrogen-bonded Turntrans-75-30.5-178.9-66.3-173.3-4.500112.9Q223Q223-Q225 VanDerWaalsContact C-N 3.3Å; Q223-Q225 PolarHBondContact O-N 2.85Å
226D94.1Very high97.2Very high115 Ų11583.2 Ų83.262%0.61546%0.457SS*.THydrogen-bonded Turntrans-96.6-1.6-176.7-56.2-57.7000112.7Q223Q223-D226 PolarHBondContact O-N 2.86Å
227T97.8Very high97.1Very high26 Ų2688.3 Ų88.316%0.1648%0.484CS..  trans-90.9119.5179.6-62.50000110.8Q223 L229 A244 A245 V246Q223-T227 WeakPolarHBondContact O-CB 3.47Å; Q223-T227 PolarHBondContact O-N 3.02Å; Q223-T227 PolarHBondContact O-OG1 3Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.87Å; T227-A244 HydrophobicContact CG2-CB 3.87Å; T227-A245 CarbonylContact C-O 3.58Å; T227-A245 WeakPolarHBondContact CA-O 3.26Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.49Å
228E98.2Very high97Very high117 Ų11789.3 Ų89.355%0.54749%0.486SS..EExtended strand (participates in β ladder)trans-75.8111.5162.6-173.1-174.6-17100108.8W243 A244 A245E228-W243 HydrophobicContact CB-CZ3 4.16Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.46Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.48Å; E228-A244 CarbonylContact O-C 3.53Å; E228-A244 WeakPolarHBondContact O-CA 3.02Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 2.81Å; E228-A245 PolarHBondContact O-N 3.16Å
229L98.1Very high97Very high90 Ų9086.6 Ų86.647%0.47148%0.478SS..EExtended strand (participates in β ladder)trans-118119-179.2-172.468.8000110.2L214 T227 K242 A244L214-L229 HydrophobicContact CB-CD1 4.26Å; T227-L229 HydrophobicContact CG2-CB 4.39Å; T227-L229 PolarHBondContact O-N 2.87Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
230V98.1Very high97.1Very high34 Ų3483.1 Ų83.121%0.20646%0.458CS..PPolyproline II helixtrans-82.4154.1175.4-65.40000112.3K242 W243V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.45Å; V230-K242 PolarHBondContact O-NZ 3.48Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.97Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.82Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.46Å; V230-W243 WeakPolarHBondContact CG2-O 2.92Å; V230-W243 PolarHBondContact N-O 3.29Å
231E98.1Very high97.3Very high173 Ų17383.5 Ų83.581%0.80845%0.447SS*.PPolyproline II helixtrans-55.5146166.2-68.9-174.8175.600111.1R233E231-R233 PolarHBondContact O-N 3.28Å
232T98.6Very high97.3Very high46 Ų4677.7 Ų77.728%0.28242%0.419SS..PPolyproline II helixtrans-67.4128.7172.9-57.50000108.3F207 A210 F240 K242F207-T232 HydrophobicContact CE2-CG2 4.05Å; F207-T232 HydrophobicContact CZ-CG2 3.87Å; A210-T232 HydrophobicContact CB-CG2 4.33Å; T232-F240 HydrophobicContact CG2-CB 3.8Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; T232-K242 WeakPolarHBondContact OG1-CD 3.42Å; T232-K242 PolarHBondContact OG1-NZ 3.1Å; T232-K242 VanDerWaalsContact OG1-NZ 3.12Å
233R98.5Very high97.4Very high105 Ų10574.4 Ų74.440%0.39640%0.4SS..EExtended strand (participates in β ladder)trans-124.2144.8-17365.5-172.9-177.6-162.52.5112.1E231 F240 Q241E231-R233 PolarHBondContact O-N 3.28Å; R233-F240 CarbonylContact O-C 3.59Å; R233-F240 WeakPolarHBondContact O-CA 3.49Å; R233-Q241 HydrophobicContact CG-CB 4.17Å; R233-Q241 WeakPolarHBondContact CG-O 3.15Å; R233-Q241 PolarHBondContact N-O 3.25Å; R233-Q241 PolarHBondContact O-N 2.85Å
234P98.3Very high97.5Very high98 Ų9873.1 Ų73.164%0.63639%0.394SS*.EExtended strand (participates in β ladder)trans-72141.5178.130.1-34.8000111.2F240P234-F240 HydrophobicContact CB-CE1 4.33Å
235A97.8Very high97.7Very high39 Ų3968 Ų6832%0.32236%0.363SS..  trans-85.8-15.2173.800000113.2D237 T239 Q241A235-D237 WeakPolarHBondContact CB-OD1 3.41Å; A235-T239 WeakPolarHBondContact CB-O 3.45Å; A235-T239 WeakPolarHBondContact CB-OG1 3.34Å; A235-T239 PolarHBondContact N-O 3.07Å; A235-Q241 HydrophobicContact CB-CG 4.19Å
236G95.9Very high97.8Very high77 Ų7759.1 Ų59.179%0.79432%0.322SS*.SBendtrans92.5-4-178.500000114.8
237D95.8Very high98Very high109 Ų10957.3 Ų57.358%0.58332%0.315SS*.SBendtrans-116.730-179.565.5-1.8000112.2A235 T239A235-D237 WeakPolarHBondContact CB-OD1 3.41Å; D237-T239 PolarHBondContact O-N 2.88Å; D237-T239 WeakPolarHBondContact OD1-CB 3.31Å; D237-T239 PolarHBondContact OD1-N 2.69Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 3.31Å
238R95.6Very high98Very high61 Ų6156.1 Ų56.123%0.2331%0.307CS..SBendtrans76.3-22-169.4-174.2-177176.1-133.5-10.4115.1T30 T177 Y208T30-R238 PolarHBondContact OG1-NE 3.15Å; T177-R238 VanDerWaalsContact CB-NH1 3.3Å; T177-R238 PolarHBondContact O-NH1 3.12Å; T177-R238 PolarHBondContact O-NH2 3.22Å; Y208-R238 HydrophobicContact CD2-CG 3.86Å; Y208-R238 HydrophobicContact CE2-CG 4.04Å
239T98.4Very high98Very high16 Ų1652.8 Ų52.810%0.09830%0.296CS..  trans-86169.3-177.9750000113G206 F207 A235 D237G206-T239 WeakPolarHBondContact CA-OG1 3.44Å; F207-T239 CarbonylContact O-C 3.57Å; F207-T239 WeakPolarHBondContact O-CA 3.33Å; A235-T239 WeakPolarHBondContact CB-O 3.45Å; A235-T239 WeakPolarHBondContact CB-OG1 3.34Å; A235-T239 PolarHBondContact N-O 3.07Å; D237-T239 PolarHBondContact O-N 2.88Å; D237-T239 WeakPolarHBondContact OD1-CB 3.31Å; D237-T239 PolarHBondContact OD1-N 2.69Å; D237-T239 VanDerWaalsContact OD1-N 3.08Å; D237-T239 PolarHBondContact OD1-OG1 3.31Å
240F98.8Very high97.9Very high28 Ų2850.9 Ų50.912%0.12329%0.29CS..EExtended strand (participates in β ladder)trans-119.1163.3-179.6-64.8-87.8000112.1D29 G206 F207 Y208 A210 T232 R233 P234D29-F240 HydrophobicContact CB-CE2 3.8Å; D29-F240 HydrophobicContact CB-CZ 3.79Å; G206-F240 PolarHBondContact N-O 3.1Å; F207-F240 VanDerWaalsContact CD1-O 3.29Å; F207-F240 WeakPolarHBondContact CD1-O 3.4Å; F207-F240 HydrophobicContact CD2-CB 3.94Å; F207-F240 HydrophobicContact CE1-CB 4.19Å; F207-F240 VanDerWaalsContact CE1-O 3.31Å; F207-F240 WeakPolarHBondContact CE1-O 3.43Å; F207-F240 HydrophobicContact CE2-CB 3.47Å; F207-F240 VanDerWaalsContact CE2-CB 3.47Å; F207-F240 HydrophobicContact CE2-CG 4.46Å; F207-F240 HydrophobicContact CG-CB 4.46Å; F207-F240 HydrophobicContact CZ-CB 3.6Å; F207-F240 PolarHBondContact N-O 2.97Å; F207-F240 PolarHBondContact O-N 2.95Å; Y208-F240 HydrophobicContact CD2-CE2 4.1Å; A210-F240 HydrophobicContact CB-CD1 3.77Å; A210-F240 HydrophobicContact CB-CD2 3.78Å; A210-F240 HydrophobicContact CB-CE1 3.68Å; A210-F240 HydrophobicContact CB-CE2 3.7Å; A210-F240 HydrophobicContact CB-CG 3.83Å; A210-F240 HydrophobicContact CB-CZ 3.67Å; T232-F240 HydrophobicContact CG2-CB 3.8Å; T232-F240 HydrophobicContact CG2-CD1 3.92Å; T232-F240 HydrophobicContact CG2-CG 4.14Å; R233-F240 CarbonylContact O-C 3.59Å; R233-F240 WeakPolarHBondContact O-CA 3.49Å; P234-F240 HydrophobicContact CB-CE1 4.33Å
241Q98.8Very high97.8Very high55 Ų5552.4 Ų52.426%0.25731%0.313SS..EExtended strand (participates in β ladder)trans-137.2145.5175.7-57.7-178.88.100109.9A204 L205 R233 A235A204-Q241 WeakPolarHBondContact O-CA 3.44Å; L205-Q241 HydrophobicContact CD2-CB 3.82Å; L205-Q241 HydrophobicContact CD2-CG 3.58Å; R233-Q241 HydrophobicContact CG-CB 4.17Å; R233-Q241 WeakPolarHBondContact CG-O 3.15Å; R233-Q241 PolarHBondContact N-O 3.25Å; R233-Q241 PolarHBondContact O-N 2.85Å; A235-Q241 HydrophobicContact CB-CG 4.19Å
242K98.8Very high97.7Very high22 Ų2246.8 Ų46.810%0.09629%0.287CS..EExtended strand (participates in β ladder)trans-151.3153.7173.8-161.2-177.4-171.268.40109.2A204 F207 I212 L214 L229 V230 T232A204-K242 PolarHBondContact N-O 3Å; A204-K242 PolarHBondContact O-N 2.96Å; A204-K242 VanDerWaalsContact O-O 3.12Å; F207-K242 HydrophobicContact CE1-CB 4.37Å; F207-K242 HydrophobicContact CZ-CB 4.12Å; I212-K242 HydrophobicContact CG2-CB 4.31Å; I212-K242 HydrophobicContact CG2-CD 3.63Å; L214-K242 HydrophobicContact CD1-CD 4.28Å; L214-K242 HydrophobicContact CD2-CB 4.26Å; L214-K242 HydrophobicContact CD2-CD 4.49Å; L214-K242 HydrophobicContact CD2-CG 4.35Å; L229-K242 HydrophobicContact CD1-CD 4.45Å; V230-K242 HydrophobicContact CG2-CG 4.44Å; V230-K242 WeakPolarHBondContact O-CE 3.45Å; V230-K242 PolarHBondContact O-NZ 3.48Å; T232-K242 WeakPolarHBondContact OG1-CD 3.42Å; T232-K242 PolarHBondContact OG1-NZ 3.1Å; T232-K242 VanDerWaalsContact OG1-NZ 3.12Å
243W98.8Very high97.7Very high24 Ų2445.7 Ų45.79%0.09128%0.278CS..EExtended strand (participates in β ladder)trans-142.3155.6167.660.1-98.6000111.5R201 C202 W203 E228 V230 A245R201-W243 HydrophobicContact CG-CB 3.97Å; R201-W243 HydrophobicContact CG-CD2 4.14Å; R201-W243 HydrophobicContact CG-CE3 3.94Å; R201-W243 HydrophobicContact CG-CG 4.21Å; C202-W243 CarbonylContact O-C 3.58Å; C202-W243 WeakPolarHBondContact O-CA 3.21Å; C202-W243 VanDerWaalsContact O-CB 3.26Å; C202-W243 WeakPolarHBondContact O-CB 3.3Å; W203-W243 HydrophobicContact CD2-CB 3.93Å; W203-W243 HydrophobicContact CD2-CG 4.49Å; W203-W243 HydrophobicContact CE3-CB 3.86Å; W203-W243 AromaticContact CE3-CD1 3.94Å; W203-W243 HydrophobicContact CE3-CG 4.23Å; W203-W243 HydrophobicContact CG-CB 4.4Å; W203-W243 AromaticContact CH2-CD1 3.56Å; W203-W243 HydrophobicContact CH2-CG 4.21Å; W203-W243 HydrophobicContact CZ2-CG 4.45Å; W203-W243 HydrophobicContact CZ3-CB 4.24Å; W203-W243 AromaticContact CZ3-CD1 3.42Å; W203-W243 VanDerWaalsContact CZ3-CD1 3.42Å; W203-W243 HydrophobicContact CZ3-CG 4.11Å; E228-W243 HydrophobicContact CB-CZ3 4.16Å; E228-W243 HydrophobicContact CG-CH2 3.84Å; E228-W243 HydrophobicContact CG-CZ3 3.82Å; E228-W243 WeakPolarHBondContact OE1-CH2 3.46Å; E228-W243 WeakPolarHBondContact OE2-CH2 3.48Å; V230-W243 HydrophobicContact CB-CZ2 4.41Å; V230-W243 HydrophobicContact CG1-CD2 3.97Å; V230-W243 HydrophobicContact CG1-CE3 4.36Å; V230-W243 HydrophobicContact CG1-CH2 3.64Å; V230-W243 HydrophobicContact CG1-CZ2 3.16Å; V230-W243 HydrophobicContact CG1-CZ3 4.2Å; V230-W243 HydrophobicContact CG2-CD2 3.82Å; V230-W243 HydrophobicContact CG2-CG 3.77Å; V230-W243 HydrophobicContact CG2-CZ2 4.46Å; V230-W243 WeakPolarHBondContact CG2-O 2.92Å; V230-W243 PolarHBondContact N-O 3.29Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
244A98.7Very high97.7Very high0 Ų045.9 Ų45.90%028%0.284CS..EExtended strand (participates in β ladder)trans-128.6132.5173.800000108.4C202 L214 W216 T227 E228 L229C202-A244 PolarHBondContact N-O 2.9Å; C202-A244 PolarHBondContact O-N 3.08Å; L214-A244 HydrophobicContact CB-CB 4.03Å; L214-A244 HydrophobicContact CD2-CB 4.36Å; W216-A244 PolarHBondContact NE1-O 3.15Å; T227-A244 HydrophobicContact CG2-CB 3.87Å; E228-A244 CarbonylContact O-C 3.53Å; E228-A244 WeakPolarHBondContact O-CA 3.02Å; L229-A244 HydrophobicContact CD1-CB 3.62Å
245A98.6Very high97.6Very high2 Ų245.6 Ų45.62%0.01727%0.27CS..EExtended strand (participates in β ladder)trans-127.1146.4-179.700000112.2T199 L200 R201 T227 E228 W243T199-A245 HydrophobicContact CG2-CB 3.92Å; L200-A245 WeakPolarHBondContact O-CA 3.22Å; R201-A245 HydrophobicContact CB-CB 4.11Å; R201-A245 HydrophobicContact CG-CB 4.18Å; T227-A245 CarbonylContact C-O 3.58Å; T227-A245 WeakPolarHBondContact CA-O 3.26Å; E228-A245 HydrophobicContact CB-CB 4.47Å; E228-A245 PolarHBondContact N-O 2.81Å; E228-A245 PolarHBondContact O-N 3.16Å; W243-A245 HydrophobicContact CE3-CB 3.91Å; W243-A245 HydrophobicContact CZ3-CB 3.63Å
246V98.4Very high97.7Very high4 Ų444.2 Ų44.22%0.02426%0.257CS..EExtended strand (participates in β ladder)trans-131144.1172.7-73.10000109.2T199 L200 W216 Q223 T227 V248 Y256T199-V246 WeakPolarHBondContact CA-O 3.12Å; L200-V246 HydrophobicContact CB-CG2 4.21Å; L200-V246 PolarHBondContact N-O 2.83Å; L200-V246 PolarHBondContact O-N 2.99Å; W216-V246 HydrophobicContact CB-CG1 3.7Å; W216-V246 HydrophobicContact CB-CG2 4.37Å; W216-V246 HydrophobicContact CD2-CG1 4.46Å; W216-V246 HydrophobicContact CD2-CG2 3.66Å; W216-V246 HydrophobicContact CE3-CG2 4.08Å; W216-V246 HydrophobicContact CG-CB 4.41Å; W216-V246 HydrophobicContact CG-CG1 3.7Å; W216-V246 HydrophobicContact CG-CG2 3.8Å; W216-V246 HydrophobicContact CZ2-CG2 4.41Å; Q223-V246 HydrophobicContact CB-CG1 4.39Å; T227-V246 WeakPolarHBondContact OG1-CG1 3.49Å; V246-V248 HydrophobicContact CB-CG1 4.25Å; V246-V248 HydrophobicContact CG2-CG1 3.7Å; V246-Y256 HydrophobicContact CG2-CD1 4.04Å; V246-Y256 HydrophobicContact CG2-CE1 4.43Å
247V98.3Very high97.8Very high77 Ų7740.9 Ų40.947%0.46722%0.221SC..EExtended strand (participates in β ladder)trans-88.1127.2167.9-179.70000107.5I193 E197I193-V247 HydrophobicContact CD1-CB 4.48Å; I193-V247 HydrophobicContact CD1-CG1 3.85Å; I193-V247 HydrophobicContact CD1-CG2 3.91Å; E197-V247 HydrophobicContact CB-CG1 4Å; E197-V247 HydrophobicContact CG-CG1 4.21Å
248V97.2Very high97.9Very high1 Ų135.7 Ų35.71%0.00619%0.193CC..EExtended strand (participates in β ladder)trans-128.8148.9-175.4-48.20000110.4E197 V198 L200 V246 E253 Y256E197-V248 WeakPolarHBondContact CA-O 3.45Å; V198-V248 HydrophobicContact CG2-CG2 3.35Å; V198-V248 PolarHBondContact N-O 2.89Å; V198-V248 PolarHBondContact O-N 2.02Å; L200-V248 HydrophobicContact CD1-CG1 4.14Å; L200-V248 HydrophobicContact CD1-CG2 3.99Å; L200-V248 HydrophobicContact CG-CG1 4.32Å; L200-V248 HydrophobicContact CG-CG2 3.9Å; V246-V248 HydrophobicContact CB-CG1 4.25Å; V246-V248 HydrophobicContact CG2-CG1 3.7Å; V248-E253 HydrophobicContact CG2-CG 4.12Å; V248-Y256 HydrophobicContact CB-CD2 4Å; V248-Y256 HydrophobicContact CB-CE1 4.42Å; V248-Y256 HydrophobicContact CB-CE2 3.64Å; V248-Y256 HydrophobicContact CG1-CD1 3.68Å; V248-Y256 HydrophobicContact CG1-CD2 3.68Å; V248-Y256 HydrophobicContact CG1-CE1 3.53Å; V248-Y256 HydrophobicContact CG1-CE2 3.56Å; V248-Y256 HydrophobicContact CG1-CG 3.74Å; V248-Y256 VanDerWaalsContact CG1-CZ 3.47Å
249P97.6Very high98.1Very high47 Ų4734.4 Ų34.431%0.30519%0.189SC..EExtended strand (participates in β ladder)trans-62.8138.7172.8-20.432.5000111.5H196 G251 E252H196-P249 CarbonylContact O-C 3.57Å; H196-P249 WeakPolarHBondContact O-CA 3.19Å; P249-G251 PolarHBondContact O-N 2.86Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.05Å; P249-E252 HydrophobicContact CG-CG 4.42Å; P249-E252 WeakPolarHBondContact O-CB 3.37Å; P249-E252 PolarHBondContact O-N 3.02Å
250S96.3Very high98.1Very high50 Ų5033.6 Ų33.635%0.3519%0.185SC..THydrogen-bonded Turntrans-54.9127.3173.7-61.70000110.7D195 H196 E197D195-S250 PolarHBondContact O-OG 2.88Å; D195-S250 VanDerWaalsContact O-OG 3.09Å; H196-S250 PolarHBondContact O-N 3.32Å; H196-S250 PolarHBondContact O-OG 2.97Å; E197-S250 PolarHBondContact N-OG 2.87Å
251G96Very high98.1Very high67 Ų6737.1 Ų37.169%0.69120%0.202SC*.THydrogen-bonded Turntrans90-5.3-177.700000115.1P249 E253P249-G251 PolarHBondContact O-N 2.86Å; G251-E253 WeakPolarHBondContact CA-OE2 3.37Å; G251-E253 VanDerWaalsContact N-CD 3.3Å; G251-E253 PolarHBondContact N-OE1 3.45Å; G251-E253 PolarHBondContact N-OE2 3.44Å
252E97.6Very high98.1Very high55 Ų5535.2 Ų35.226%0.25719%0.192SC..  trans-100.85.3175.4-65.7-161.5-163.100113.8R218 P249 Q254 R255 Y256R218-E252 IonicContact CZ-OE2 3.19Å; R218-E252 IonicContact NE-OE2 3.56Å; R218-E252 IonicContact NH2-OE1 2.78Å; R218-E252 IonicContact NH2-OE2 3.51Å; R218-E252 PolarHBondContact NH2-OE2 3.27Å; P249-E252 HydrophobicContact CB-CB 4.31Å; P249-E252 HydrophobicContact CB-CG 4.05Å; P249-E252 HydrophobicContact CG-CG 4.42Å; P249-E252 WeakPolarHBondContact O-CB 3.37Å; P249-E252 PolarHBondContact O-N 3.02Å; E252-Q254 PolarHBondContact O-N 3Å; E252-Q254 VanDerWaalsContact O-N 3.1Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.43Å; E252-R255 PolarHBondContact O-N 2.85Å; E252-R255 IonicContact OE1-NH1 3.31Å; E252-R255 IonicContact OE2-CZ 3.73Å; E252-R255 IonicContact OE2-NE 3.51Å; E252-R255 IonicContact OE2-NH1 3.88Å; E252-R255 PolarHBondContact OE2-NH1 2.83Å; E252-Y256 HydrophobicContact CB-CE2 4.42Å; E252-Y256 WeakPolarHBondContact O-CD2 3.29Å
253E97.6Very high98Very high22 Ų2240.3 Ų40.310%0.10322%0.217CC..G310 helixtrans-57.8-35.4-169-56.383.2176.600112.7H190 V198 L200 V248 G251 R255 Y256 W273H190-E253 IonicContact NE2-OE1 3.99Å; V198-E253 HydrophobicContact CG2-CG 3.86Å; L200-E253 HydrophobicContact CD1-CB 4.15Å; L200-E253 HydrophobicContact CD2-CB 4.46Å; L200-E253 HydrophobicContact CD2-CG 4.3Å; V248-E253 HydrophobicContact CG2-CG 4.12Å; G251-E253 WeakPolarHBondContact CA-OE2 3.37Å; G251-E253 VanDerWaalsContact N-CD 3.3Å; G251-E253 PolarHBondContact N-OE1 3.45Å; G251-E253 PolarHBondContact N-OE2 3.44Å; E253-R255 PolarHBondContact O-N 3.08Å; E253-Y256 PolarHBondContact O-N 2.79Å; E253-Y256 VanDerWaalsContact O-N 3.1Å; E253-W273 HydrophobicContact CB-CE3 3.67Å; E253-W273 HydrophobicContact CB-CZ3 4.16Å; E253-W273 HydrophobicContact CG-CE3 3.78Å; E253-W273 HydrophobicContact CG-CZ3 3.91Å
254Q97.6Very high98Very high109 Ų10940.1 Ų40.151%0.50922%0.223SC..G310 helixtrans-70.7-16.7-179.1-64.7-58.2-46.900114.1E252 Y256 R272 W273E252-Q254 PolarHBondContact O-N 3Å; E252-Q254 VanDerWaalsContact O-N 3.1Å; Q254-Y256 PolarHBondContact O-N 3.18Å; Q254-R272 PolarHBondContact O-NE 3.48Å; Q254-R272 VanDerWaalsContact O-NE 3.08Å; Q254-W273 PolarHBondContact NE2-O 2.6Å
255R98Very high98Very high93 Ų9341.4 Ų41.435%0.35123%0.229SC..G310 helixtrans-73.3-17.9172.5-63.9174.767.3-179.54.9112R218 D219 E252 E253R218-R255 WeakPolarHBondContact CA-O 3.4Å; R218-R255 HydrophobicContact CG-CB 4.41Å; D219-R255 PolarHBondContact N-O 3.31Å; D219-R255 WeakPolarHBondContact OD1-CB 3.46Å; D219-R255 IonicContact OD1-NE 3.56Å; D219-R255 PolarHBondContact OD1-NE 2.97Å; D219-R255 IonicContact OD2-CZ 3.37Å; D219-R255 IonicContact OD2-NE 2.82Å; D219-R255 PolarHBondContact OD2-NE 2.87Å; D219-R255 IonicContact OD2-NH2 3.41Å; D219-R255 PolarHBondContact OD2-NH2 3.45Å; E252-R255 VanDerWaalsContact CD-NH1 3.3Å; E252-R255 VanDerWaalsContact O-CB 3.31Å; E252-R255 WeakPolarHBondContact O-CB 3.43Å; E252-R255 PolarHBondContact O-N 2.85Å; E252-R255 IonicContact OE1-NH1 3.31Å; E252-R255 IonicContact OE2-CZ 3.73Å; E252-R255 IonicContact OE2-NE 3.51Å; E252-R255 IonicContact OE2-NH1 3.88Å; E252-R255 PolarHBondContact OE2-NH1 2.83Å; E253-R255 PolarHBondContact O-N 3.08Å
256Y98.5Very high97.9Very high10 Ų1047.7 Ų47.74%0.03927%0.27CS..EExtended strand (participates in β ladder)trans-98.2130.9-176.5-69.1-100000111.6Q217 R218 Q223 V246 V248 E252 E253 Q254Q217-Y256 CarbonylContact O-C 3.6Å; Q217-Y256 VanDerWaalsContact O-CA 3.22Å; Q217-Y256 WeakPolarHBondContact O-CA 3.45Å; R218-Y256 HydrophobicContact CB-CD1 4.07Å; R218-Y256 HydrophobicContact CB-CE1 3.82Å; R218-Y256 WeakPolarHBondContact CD-OH 3.2Å; R218-Y256 HydrophobicContact CG-CD1 4.44Å; R218-Y256 HydrophobicContact CG-CD2 4.45Å; R218-Y256 HydrophobicContact CG-CE1 4.01Å; R218-Y256 HydrophobicContact CG-CE2 4Å; Q223-Y256 HydrophobicContact CG-CE1 4.4Å; V246-Y256 HydrophobicContact CG2-CD1 4.04Å; V246-Y256 HydrophobicContact CG2-CE1 4.43Å; V248-Y256 HydrophobicContact CB-CD2 4Å; V248-Y256 HydrophobicContact CB-CE1 4.42Å; V248-Y256 HydrophobicContact CB-CE2 3.64Å; V248-Y256 HydrophobicContact CG1-CD1 3.68Å; V248-Y256 HydrophobicContact CG1-CD2 3.68Å; V248-Y256 HydrophobicContact CG1-CE1 3.53Å; V248-Y256 HydrophobicContact CG1-CE2 3.56Å; V248-Y256 HydrophobicContact CG1-CG 3.74Å; V248-Y256 VanDerWaalsContact CG1-CZ 3.47Å; E252-Y256 HydrophobicContact CB-CE2 4.42Å; E252-Y256 WeakPolarHBondContact O-CD2 3.29Å; E253-Y256 PolarHBondContact O-N 2.79Å; E253-Y256 VanDerWaalsContact O-N 3.1Å; Q254-Y256 PolarHBondContact O-N 3.18Å
257T98.6Very high97.9Very high7 Ų755.4 Ų55.44%0.04330%0.303CS..EExtended strand (participates in β ladder)trans-124.8132.7174.8440000111.1W216 Q217 H259 T270 L271 R272W216-T257 WeakPolarHBondContact CA-O 3.36Å; Q217-T257 PolarHBondContact N-O 2.99Å; Q217-T257 PolarHBondContact O-N 3.02Å; T257-H259 WeakPolarHBondContact CB-NE2 3.49Å; T257-H259 PolarHBondContact O-CD2 2.89Å; T257-H259 PolarHBondContact OG1-NE2 2.92Å; T257-T270 HydrophobicContact CG2-CG2 3.8Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.33Å; T257-R272 HydrophobicContact CG2-CG 3.58Å; T257-R272 VanDerWaalsContact CG2-NE 3.29Å; T257-R272 VanDerWaalsContact CG2-NH2 3.3Å
258C98.7Very high97.9Very high0 Ų055.6 Ų55.60%031%0.306CS..EExtended strand (participates in β ladder)trans-89.7131.5168175.30000109.9C202 T215 W216 T270 L271C202-C258 HydrophobicContact CB-CB 3.48Å; C202-C258 VanDerWaalsContact CB-CB 3.48Å; C202-C258 WeakPolarHBondContact CB-SG 3.48Å; C202-C258 WeakPolarHBondContact SG-CB 3.5Å; C202-C258 CovalentContact SG-SG 2.02Å; C202-C258 PolarHBondContact SG-SG 3.24Å; T215-C258 CarbonylContact O-C 3.54Å; T215-C258 WeakPolarHBondContact O-CA 3.17Å; W216-C258 HydrophobicContact CD2-CB 4.15Å; W216-C258 HydrophobicContact CE3-CB 4.12Å; W216-C258 HydrophobicContact CH2-CB 3.99Å; W216-C258 HydrophobicContact CZ2-CB 4.03Å; W216-C258 HydrophobicContact CZ3-CB 4.03Å; C258-T270 CarbonylContact O-C 3.49Å; C258-T270 WeakPolarHBondContact O-CA 3.37Å; C258-L271 HydrophobicContact CB-CB 4.36Å; C258-L271 PolarHBondContact N-O 3.41Å; C258-L271 PolarHBondContact O-N 3.17Å
259H98.6Very high98Very high33 Ų3358.4 Ų58.415%0.15332%0.32CS..EExtended strand (participates in β ladder)trans-112.4129.5176.9-64.4-108.9000109.9L214 T215 Q217 T257 L269 T270L214-H259 WeakPolarHBondContact CA-O 3.12Å; T215-H259 PolarHBondContact N-O 3.45Å; T215-H259 PolarHBondContact O-N 3.28Å; T215-H259 WeakPolarHBondContact OG1-CB 3.3Å; Q217-H259 PolarHBondContact OE1-CE1 2.81Å; Q217-H259 PolarHBondContact OE1-NE2 3.17Å; Q217-H259 VanDerWaalsContact OE1-NE2 3.14Å; T257-H259 WeakPolarHBondContact CB-NE2 3.49Å; T257-H259 PolarHBondContact O-CD2 2.89Å; T257-H259 PolarHBondContact OG1-NE2 2.92Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.39Å; H259-T270 PolarHBondContact CE1-OG1 3.3Å; H259-T270 PolarHBondContact ND1-OG1 3.03Å
260V98.8Very high98Very high0 Ų059.9 Ų59.90%033%0.329CS..EExtended strand (participates in β ladder)trans-123.5123.7-177.4-174.50000109.9P184 T186 I212 T213 L214 L265 P268 L269 L271P184-V260 HydrophobicContact CG-CG1 3.9Å; T186-V260 HydrophobicContact CG2-CB 4.3Å; T186-V260 HydrophobicContact CG2-CG1 4.04Å; T186-V260 HydrophobicContact CG2-CG2 3.95Å; I212-V260 HydrophobicContact CD1-CG1 4.05Å; I212-V260 HydrophobicContact CG1-CG1 4.34Å; T213-V260 WeakPolarHBondContact O-CA 3.1Å; L214-V260 HydrophobicContact CD1-CG1 4.14Å; L214-V260 HydrophobicContact CG-CG2 4.34Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; V260-P268 WeakPolarHBondContact O-CA 3.41Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.09Å; V260-L269 PolarHBondContact O-N 3.13Å; V260-L271 HydrophobicContact CG2-CD1 3.82Å
261Q98.7Very high98.1Very high102 Ų10258.9 Ų58.948%0.47732%0.319SS..EExtended strand (participates in β ladder)trans-119.8132173.6-52.6-176.41400109.8I212 T213 P268I212-Q261 VanDerWaalsContact CG1-O 3.28Å; I212-Q261 WeakPolarHBondContact CG1-O 3.46Å; T213-Q261 PolarHBondContact N-O 3.06Å; T213-Q261 PolarHBondContact O-N 2.9Å; Q261-P268 HydrophobicContact CG-CB 4.07Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
262H98.7Very high98.1Very high14 Ų1462.2 Ų62.27%0.06531%0.311CS..  trans-157.7146.3-179.8-178-96.5000108.8D182 P184 F207 Y208 P209 E211 I212 G264 L265D182-H262 PolarHBondContact O-CE1 2.78Å; P184-H262 HydrophobicContact CG-CB 4.04Å; F207-H262 AromaticContact CD2-CD2 3.83Å; F207-H262 AromaticContact CD2-NE2 3.78Å; Y208-H262 PolarHBondContact O-CE1 2.91Å; Y208-H262 PolarHBondContact O-NE2 3.43Å; P209-H262 PolarHBondContact O-NE2 2.89Å; E211-H262 PolarHBondContact O-CD2 3.23Å; E211-H262 VanDerWaalsContact O-CD2 3.3Å; I212-H262 HydrophobicContact CD1-CB 4.43Å; I212-H262 HydrophobicContact CG1-CB 4.16Å; H262-G264 PolarHBondContact ND1-N 2.78Å; H262-G264 PolarHBondContact O-N 2.92Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.45Å; H262-L265 PolarHBondContact O-N 2.93Å
263E97.8Very high97.9Very high129 Ų12966.6 Ų66.660%0.60333%0.325SS*.THydrogen-bonded Turntrans-63.4-29.2-176.461.1158.4-150.600113.9A181 P209 L265A181-E263 HydrophobicContact CB-CG 3.94Å; A181-E263 WeakPolarHBondContact CB-OE1 3.45Å; P209-E263 VanDerWaalsContact CD-CD 3.41Å; P209-E263 WeakPolarHBondContact CD-OE1 3.44Å; P209-E263 HydrophobicContact CG-CG 3.84Å; P209-E263 VanDerWaalsContact CG-OE1 3.3Å; P209-E263 WeakPolarHBondContact CG-OE1 3.41Å; E263-L265 PolarHBondContact O-N 2.85Å
264G97.6Very high97.9Very high21 Ų2168.8 Ų68.822%0.21634%0.336CS..THydrogen-bonded Turntrans-70.9-8.4174.300000114.3H262H262-G264 PolarHBondContact ND1-N 2.78Å; H262-G264 PolarHBondContact O-N 2.92Å
265L98.4Very high97.9Very high27 Ų2766.7 Ų66.714%0.14133%0.327CS..  trans-95127.3176.8-66.1170.9000110.4P183 P184 V260 H262 E263 K267 L269P183-L265 HydrophobicContact CB-CD2 3.9Å; P183-L265 HydrophobicContact CB-CG 4.42Å; P184-L265 HydrophobicContact CG-CD1 3.9Å; P184-L265 HydrophobicContact CG-CD2 4.48Å; P184-L265 HydrophobicContact CG-CG 4.25Å; V260-L265 HydrophobicContact CG1-CD1 4.23Å; H262-L265 HydrophobicContact CB-CD1 3.98Å; H262-L265 HydrophobicContact CB-CG 4.16Å; H262-L265 WeakPolarHBondContact O-CB 3.45Å; H262-L265 PolarHBondContact O-N 2.93Å; E263-L265 PolarHBondContact O-N 2.85Å; L265-K267 WeakPolarHBondContact CB-O 3.49Å; L265-K267 PolarHBondContact O-N 3.47Å; L265-L269 HydrophobicContact CD1-CD1 4.08Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.03Å
266P97.6Very high97.9Very high133 Ų13365.2 Ų65.286%0.86433%0.326SS*.SBendtrans-67.1-24.117727.4-34.7000112.7
267K97.7Very high97.9Very high166 Ų16668.5 Ų68.572%0.72234%0.343SS*.SBendtrans-147.3150173.6-63.3-176.3-177.4178.30109L265L265-K267 WeakPolarHBondContact CB-O 3.49Å; L265-K267 PolarHBondContact O-N 3.47Å
268P98.1Very high97.9Very high81 Ų8172.3 Ų72.353%0.52636%0.362SS..  trans-52.6144171.2-27.336.2000112.3V260 Q261V260-P268 WeakPolarHBondContact O-CA 3.41Å; Q261-P268 HydrophobicContact CG-CB 4.07Å; Q261-P268 HydrophobicContact CG-CG 4.11Å
269L98.5Very high97.8Very high60 Ų6077.1 Ų77.131%0.31439%0.386SS..EExtended strand (participates in β ladder)trans-94.6145.9174.4-60.7178.7000110.2T186 H259 V260 L265 L271T186-L269 HydrophobicContact CG2-CD1 4.27Å; H259-L269 VanDerWaalsContact CA-O 3.31Å; H259-L269 WeakPolarHBondContact CA-O 3.39Å; V260-L269 HydrophobicContact CB-CB 4.37Å; V260-L269 PolarHBondContact N-O 3.09Å; V260-L269 PolarHBondContact O-N 3.13Å; L265-L269 HydrophobicContact CD1-CD1 4.08Å; L265-L269 HydrophobicContact CD1-CG 3.94Å; L265-L269 HydrophobicContact CD2-CD1 3.8Å; L265-L269 HydrophobicContact CD2-CG 4.03Å; L269-L271 HydrophobicContact CB-CD1 4.07Å
270T98.5Very high97.7Very high79 Ų7980.3 Ų80.349%0.48540%0.402SS..EExtended strand (participates in β ladder)trans-124.3120170.9-58.80000108.1T257 C258 H259T257-T270 HydrophobicContact CG2-CG2 3.8Å; C258-T270 CarbonylContact O-C 3.49Å; C258-T270 WeakPolarHBondContact O-CA 3.37Å; H259-T270 PolarHBondContact CE1-OG1 3.3Å; H259-T270 PolarHBondContact ND1-OG1 3.03Å
271L98.1Very high97.7Very high28 Ų2886.5 Ų86.515%0.14743%0.433CS..EExtended strand (participates in β ladder)trans-117146.6-177-59103.2000110.6T186 V188 T257 C258 V260 L269T186-L271 WeakPolarHBondContact OG1-CD2 3.45Å; V188-L271 HydrophobicContact CG2-CB 3.85Å; T257-L271 CarbonylContact C-O 3.59Å; T257-L271 VanDerWaalsContact CA-O 3.3Å; T257-L271 WeakPolarHBondContact CA-O 3.33Å; C258-L271 HydrophobicContact CB-CB 4.36Å; C258-L271 PolarHBondContact N-O 3.41Å; C258-L271 PolarHBondContact O-N 3.17Å; V260-L271 HydrophobicContact CG2-CD1 3.82Å; L269-L271 HydrophobicContact CB-CD1 4.07Å
272R96.8Very high97.6Very high138 Ų13885.2 Ų85.252%0.52143%0.43SS..  trans-123.9164.5165.3-67.1-171.3170.488.72.7108.4Q254 T257Q254-R272 PolarHBondContact O-NE 3.48Å; Q254-R272 VanDerWaalsContact O-NE 3.08Å; T257-R272 HydrophobicContact CG2-CG 3.58Å; T257-R272 VanDerWaalsContact CG2-NE 3.29Å; T257-R272 VanDerWaalsContact CG2-NH2 3.3Å
273W93.3Very high97.5Very high146 Ų14691.6 Ų91.655%0.55346%0.463SS*.  trans-71.80165.317556.6000110.7V188 H190 L200 E253 Q254V188-W273 HydrophobicContact CG1-CB 3.94Å; H190-W273 HydrophobicContact CB-CD2 3.92Å; H190-W273 VanDerWaalsContact CB-CE2 3.5Å; H190-W273 HydrophobicContact CB-CG 4.01Å; H190-W273 HydrophobicContact CB-CZ2 4.02Å; H190-W273 VanDerWaalsContact CB-NE1 3.33Å; H190-W273 AromaticContact CD2-CD2 3.87Å; H190-W273 AromaticContact CD2-CE2 3.87Å; H190-W273 AromaticContact CD2-CE3 3.88Å; H190-W273 AromaticContact CD2-CH2 3.88Å; H190-W273 AromaticContact CD2-CZ2 3.89Å; H190-W273 AromaticContact CD2-CZ3 3.88Å; H190-W273 AromaticContact CG-CE2 3.67Å; H190-W273 AromaticContact CG-CZ2 3.74Å; H190-W273 AromaticContact NE2-CH2 3.93Å; L200-W273 HydrophobicContact CD2-CB 3.95Å; L200-W273 HydrophobicContact CD2-CG 4.23Å; E253-W273 HydrophobicContact CB-CE3 3.67Å; E253-W273 HydrophobicContact CB-CZ3 4.16Å; E253-W273 HydrophobicContact CG-CE3 3.78Å; E253-W273 HydrophobicContact CG-CZ3 3.91Å; Q254-W273 PolarHBondContact NE2-O 2.6Å

Retrieved 273 of 273 residues in 342.1 ms (Link to these results)

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